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ASINEX-ZINC04776576

 MMsINC code: MMs00370349
Type: Neutral
Formula: C14H8N6O2S
SMILES:   S1c2n(N=C1c1cc3OCOc3cc1)c(nn2)-c1nccnc1
InChI:   InChI=1/C14H8N6O2S/c1-2-10-11(22-7-21-10)5-8(1)13-19-20-12(17-18-14(20)23-13)9-6-15-3-4-16-9/h1-6H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.324 g/mol  logS: -3.50884  SlogP: 1.7794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00382511  Sterimol/B1: 2.14764  Sterimol/B2: 2.88607  Sterimol/B3: 3.53498
  Sterimol/B4: 6.29333  Sterimol/L: 16.7297 
 
 Surface and Volume Properties
  Accessible surface: 516.78  Positive charged surface: 322.593  Negative charged surface: 194.187  Volume: 267.125
  Hydrophobic surface: 353.24  Hydrophilic surface: 163.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.