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PUBCHEM-ZINC05694930

 MMsINC code: MMs03351176
Type: Neutral
Formula: C12H12N2OS2
SMILES:   S1\C(=C/c2ccncc2)\C(=O)N(CCC)C1=S
InChI:   InChI=1/C12H12N2OS2/c1-2-7-14-11(15)10(17-12(14)16)8-9-3-5-13-6-4-9/h3-6,8H,2,7H2,1H3/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.373 g/mol  logS: -3.50879  SlogP: 2.6928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534164  Sterimol/B1: 2.8172  Sterimol/B2: 2.89291  Sterimol/B3: 2.90099
  Sterimol/B4: 6.94193  Sterimol/L: 13.4243 
 
 Surface and Volume Properties
  Accessible surface: 465.031  Positive charged surface: 267.6  Negative charged surface: 197.431  Volume: 240.875
  Hydrophobic surface: 296.457  Hydrophilic surface: 168.574
 
 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.