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PUBCHEM-ZINC02747337

 MMsINC code: MMs02915746
Type: Neutral
Formula: C21H19ClN2O4S
SMILES:   Clc1ccc(OCC(=O)Nc2ccc(NS(=O)(=O)c3ccc(cc3)C)cc2)cc1
InChI:   InChI=1/C21H19ClN2O4S/c1-15-2-12-20(13-3-15)29(26,27)24-18-8-6-17(7-9-18)23-21(25)14-28-19-10-4-16(22)5-11-19/h2-13,24H,14H2,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=91.9973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.912 g/mol  logS: -6.30174  SlogP: 4.46672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561066  Sterimol/B1: 1.97705  Sterimol/B2: 3.454  Sterimol/B3: 4.32561
  Sterimol/B4: 8.36753  Sterimol/L: 20.3335 
 
 Surface and Volume Properties
  Accessible surface: 696.223  Positive charged surface: 351.992  Negative charged surface: 344.231  Volume: 378.375
  Hydrophobic surface: 562.871  Hydrophilic surface: 133.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.