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PUBCHEM-ZINC06438222

 MMsINC code: MMs03728763
Type: Neutral
Formula: C16H14N2O3S3
SMILES:   S1\C(=C/c2sccc2)\C(=O)N(CCNC(=O)Cc2sccc2)C1=O
InChI:   InChI=1/C16H14N2O3S3/c19-14(10-12-4-2-8-23-12)17-5-6-18-15(20)13(24-16(18)21)9-11-3-1-7-22-11/h1-4,7-9H,5-6,10H2,(H,17,19)/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.497 g/mol  logS: -4.59995  SlogP: 3.20477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046647  Sterimol/B1: 2.57798  Sterimol/B2: 4.56943  Sterimol/B3: 4.6813
  Sterimol/B4: 6.68127  Sterimol/L: 17.6651 
 
 Surface and Volume Properties
  Accessible surface: 610.34  Positive charged surface: 292.553  Negative charged surface: 317.787  Volume: 320
  Hydrophobic surface: 461.531  Hydrophilic surface: 148.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.