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NCID-ZINC01620108

 MMsINC code: MMs02268374
Type: Neutral
Formula: C12H17N5O5S
SMILES:   S(C)C1=Nc2n(C3OCC(O)C(O)C3O)c(nc2C(=O)N1C)N
InChI:   InChI=1/C12H17N5O5S/c1-16-9(21)5-8(15-12(16)23-2)17(11(13)14-5)10-7(20)6(19)4(18)3-22-10/h4,6-7,10,18-20H,3H2,1-2H3,(H2,13,14)/t4-,6-,7+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.364 g/mol  logS: -1.98292  SlogP: -1.3916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964622  Sterimol/B1: 3.91776  Sterimol/B2: 4.03675  Sterimol/B3: 4.83616
  Sterimol/B4: 6.21601  Sterimol/L: 13.8288 
 
 Surface and Volume Properties
  Accessible surface: 524.375  Positive charged surface: 370.717  Negative charged surface: 153.658  Volume: 282.25
  Hydrophobic surface: 246.849  Hydrophilic surface: 277.526
 
 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


MMs02268375
NCID-ZINC01620108