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PUBCHEM-ZINC03870831

 MMsINC code: MMs03079954
Type: Neutral
Formula: C11H18N5O13P3S
SMILES:   S(C)c1nc(N)c2ncn(c2n1)C1OC(COP(OP(OP(O)(O)=O)(O)=O)(O)=O)C(O
)C1O
InChI:   InChI=1/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6+,7+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-98.3652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.275 g/mol  logS: -1.94856  SlogP: -4.0222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614491  Sterimol/B1: 3.06103  Sterimol/B2: 4.07426  Sterimol/B3: 4.9668
  Sterimol/B4: 8.15401  Sterimol/L: 20.9254 
 
 Surface and Volume Properties
  Accessible surface: 762.159  Positive charged surface: 427.827  Negative charged surface: 334.332  Volume: 385.75
  Hydrophobic surface: 190.124  Hydrophilic surface: 572.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 14  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03079955
PUBCHEM-ZINC03870831