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OTAVA-ZINC02581528

 MMsINC code: MMs02579729
Type: Neutral
Formula: C5H7N3S2
SMILES:   s1ccnc1NC(=S)NC
InChI:   InChI=1/C5H7N3S2/c1-6-4(9)8-5-7-2-3-10-5/h2-3H,1H3,(H2,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.264 g/mol  logS: -2.1162  SlogP: 1.0593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119099  Sterimol/B1: 2.35847  Sterimol/B2: 2.48302  Sterimol/B3: 3.51318
  Sterimol/B4: 3.61459  Sterimol/L: 11.8198 
 
 Surface and Volume Properties
  Accessible surface: 336.041  Positive charged surface: 222.585  Negative charged surface: 113.456  Volume: 146.625
  Hydrophobic surface: 206.543  Hydrophilic surface: 129.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.