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CHEMBRIDGE-ZINC01130094

MMsINC code: MMs00666876

Type: Ionized
Formula: C17H13Cl2N2O4S-
SMILES:   Clc1ccc(cc1NC(=S)NC(=O)c1cc(Cl)c(OCC)cc1)C(=O)[O-]
InChI:   InChI=1/C17H14Cl2N2O4S/c1-2-25-14-6-4-9(7-12(14)19)15(22)21-17(26)20-13-8-10(16(23)24)3-5-11(13)18/h3-8H,2H2,1H3,(H,23,24)(H2,20,21,22,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.5816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.273 g/mol  logS: -6.89438  SlogP: 2.8824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337882  Sterimol/B1: 2.51444  Sterimol/B2: 4.38621  Sterimol/B3: 5.11107
  Sterimol/B4: 5.31151  Sterimol/L: 20.0495 
 
 Surface and Volume Properties
  Accessible surface: 654.584  Positive charged surface: 270.591  Negative charged surface: 383.992  Volume: 344.75
  Hydrophobic surface: 430.367  Hydrophilic surface: 224.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs00666875
CHEMBRIDGE-ZINC01130094