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PUBCHEM-ZINC01494352

 MMsINC code: MMs02812303
Type: Neutral
Formula: C17H12Cl2N2O3S3
SMILES:   Clc1cc(ccc1Cl)/C(/C)=C/1\SC(=S)N(NS(=O)(=O)c2ccccc2)C\1=O
InChI:   InChI=1/C17H12Cl2N2O3S3/c1-10(11-7-8-13(18)14(19)9-11)15-16(22)21(17(25)26-15)20-27(23,24)12-5-3-2-4-6-12/h2-9,20H,1H3/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.398 g/mol  logS: -7.75036  SlogP: 4.4782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104937  Sterimol/B1: 2.15173  Sterimol/B2: 4.39116  Sterimol/B3: 4.46412
  Sterimol/B4: 7.94465  Sterimol/L: 16.4413 
 
 Surface and Volume Properties
  Accessible surface: 614.713  Positive charged surface: 233.859  Negative charged surface: 380.853  Volume: 360.5
  Hydrophobic surface: 442.058  Hydrophilic surface: 172.655
 
 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.