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CHEMDIV-ZINC06721119

 MMsINC code: MMs01000645
Type: Neutral
Formula: C16H15N3S3
SMILES:   S1c2c(nc(nc2SCc2ccccc2)C)N(CC=C)C1=S
InChI:   InChI=1/C16H15N3S3/c1-3-9-19-14-13(22-16(19)20)15(18-11(2)17-14)21-10-12-7-5-4-6-8-12/h3-8H,1,9-10H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.515 g/mol  logS: -6.38657  SlogP: 4.72672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562093  Sterimol/B1: 1.969  Sterimol/B2: 3.43627  Sterimol/B3: 3.89195
  Sterimol/B4: 9.14972  Sterimol/L: 17.8751 
 
 Surface and Volume Properties
  Accessible surface: 592.887  Positive charged surface: 306.864  Negative charged surface: 286.023  Volume: 314.75
  Hydrophobic surface: 373.815  Hydrophilic surface: 219.072
 
 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.