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IBS-ZINC00530744

 MMsINC code: MMs01747654
Type: Neutral
Formula: C9H8N2S2
SMILES:   S(C(=S)n1nc2c(cccc2)c1)C
InChI:   InChI=1/C9H8N2S2/c1-13-9(12)11-6-7-4-2-3-5-8(7)10-11/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.309 g/mol  logS: -4.25004  SlogP: 2.5323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00710327  Sterimol/B1: 2.37499  Sterimol/B2: 2.37511  Sterimol/B3: 3.67844
  Sterimol/B4: 4.58382  Sterimol/L: 13.2173 
 
 Surface and Volume Properties
  Accessible surface: 393.677  Positive charged surface: 170.313  Negative charged surface: 217.525  Volume: 189
  Hydrophobic surface: 253.49  Hydrophilic surface: 140.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.