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ASINEX-ZINC00005913

 MMsINC code: MMs00059292
Type: Neutral
Formula: C9H9N3S2
SMILES:   s1c(nnc1SCc1ccccc1)N
InChI:   InChI=1/C9H9N3S2/c10-8-11-12-9(14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.324 g/mol  logS: -4.43501  SlogP: 2.679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303681  Sterimol/B1: 3.05611  Sterimol/B2: 3.42033  Sterimol/B3: 3.61744
  Sterimol/B4: 3.6185  Sterimol/L: 15.1468 
 
 Surface and Volume Properties
  Accessible surface: 427.549  Positive charged surface: 210.88  Negative charged surface: 216.669  Volume: 198.5
  Hydrophobic surface: 259.594  Hydrophilic surface: 167.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.