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ENAMINE-ZINC03357140

 MMsINC code: MMs01393467
Type: Neutral
Formula: C17H16N2O3S3
SMILES:   s1c2cc(NC(=O)CCS(=O)(=O)c3ccccc3)ccc2nc1SC
InChI:   InChI=1/C17H16N2O3S3/c1-23-17-19-14-8-7-12(11-15(14)24-17)18-16(20)9-10-25(21,22)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.524 g/mol  logS: -5.71217  SlogP: 3.8207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351146  Sterimol/B1: 3.2692  Sterimol/B2: 3.5735  Sterimol/B3: 3.9105
  Sterimol/B4: 6.20614  Sterimol/L: 20.246 
 
 Surface and Volume Properties
  Accessible surface: 637.758  Positive charged surface: 314.274  Negative charged surface: 323.484  Volume: 334.875
  Hydrophobic surface: 472.852  Hydrophilic surface: 164.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.