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PUBCHEM-ZINC00390904

 MMsINC code: MMs02671812
Type: Neutral
Formula: C7H7N3S
SMILES:   S(C#N)c1nc(cc(n1)C)C
InChI:   InChI=1/C7H7N3S/c1-5-3-6(2)10-7(9-5)11-4-8/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.48545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.22 g/mol  logS: -2.97099  SlogP: 1.66662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353177  Sterimol/B1: 2.20006  Sterimol/B2: 2.51212  Sterimol/B3: 2.51346
  Sterimol/B4: 7.27517  Sterimol/L: 11.2021 
 
 Surface and Volume Properties
  Accessible surface: 359.365  Positive charged surface: 190.37  Negative charged surface: 168.995  Volume: 157
  Hydrophobic surface: 256.157  Hydrophilic surface: 103.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.