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PUBCHEM-ZINC03495699

 MMsINC code: MMs03015300
Type: Neutral
Formula: C11H8N4S2
SMILES:   S1c2c(-n3c1nnc3SC(C#N)C)cccc2
InChI:   InChI=1/C11H8N4S2/c1-7(6-12)16-10-13-14-11-15(10)8-4-2-3-5-9(8)17-11/h2-5,7H,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.345 g/mol  logS: -5.23476  SlogP: 2.73608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323345  Sterimol/B1: 2.3667  Sterimol/B2: 3.6144  Sterimol/B3: 4.60094
  Sterimol/B4: 4.92154  Sterimol/L: 13.2842 
 
 Surface and Volume Properties
  Accessible surface: 446.238  Positive charged surface: 189.874  Negative charged surface: 256.365  Volume: 225.5
  Hydrophobic surface: 264.353  Hydrophilic surface: 181.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.