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ENAMINE-ZINC06787172

 MMsINC code: MMs01697074
Type: Neutral
Formula: C14H19N3S3
SMILES:   S1\C(\NN=C1SCCSC)=N\c1ccc(cc1)C(C)C
InChI:   InChI=1/C14H19N3S3/c1-10(2)11-4-6-12(7-5-11)15-13-16-17-14(20-13)19-9-8-18-3/h4-7,10H,8-9H2,1-3H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.525 g/mol  logS: -6.42079  SlogP: 4.5011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02842  Sterimol/B1: 2.17752  Sterimol/B2: 3.27458  Sterimol/B3: 4.36174
  Sterimol/B4: 6.6705  Sterimol/L: 18.7707 
 
 Surface and Volume Properties
  Accessible surface: 606.87  Positive charged surface: 333.422  Negative charged surface: 273.448  Volume: 307
  Hydrophobic surface: 377.829  Hydrophilic surface: 229.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.