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NCID-ZINC04963097

 MMsINC code: MMs02419733
Type: Neutral
Formula: C11H15N5O4S
SMILES:   S=C1NC(=Nc2n(cnc12)C1OC(CO)C(OC)C1O)N
InChI:   InChI=1/C11H15N5O4S/c1-19-7-4(2-17)20-10(6(7)18)16-3-13-5-8(16)14-11(12)15-9(5)21/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,21)/t4-,6-,7+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.338 g/mol  logS: -2.26412  SlogP: -1.5309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813317  Sterimol/B1: 2.14875  Sterimol/B2: 3.34753  Sterimol/B3: 4.37033
  Sterimol/B4: 7.21726  Sterimol/L: 13.049 
 
 Surface and Volume Properties
  Accessible surface: 509.08  Positive charged surface: 353.298  Negative charged surface: 155.782  Volume: 260.625
  Hydrophobic surface: 209.989  Hydrophilic surface: 299.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.