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CHEMBRIDGE-ZINC01796549

 MMsINC code: MMs00698015
Type: Ionized
Formula: C20H14ClN2O5S-
SMILES:   Clc1ccc(cc1)\C=C\1/SC(=O)N(CCC(=O)Nc2ccc(cc2)C(=O)[O-])C/1=O
InChI:   InChI=1/C20H15ClN2O5S/c21-14-5-1-12(2-6-14)11-16-18(25)23(20(28)29-16)10-9-17(24)22-15-7-3-13(4-8-15)19(26)27/h1-8,11H,9-10H2,(H,22,24)(H,26,27)/p-1/b16-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.86 g/mol  logS: -5.82716  SlogP: 2.7686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232508  Sterimol/B1: 2.87821  Sterimol/B2: 3.47593  Sterimol/B3: 4.66011
  Sterimol/B4: 5.24045  Sterimol/L: 23.4681 
 
 Surface and Volume Properties
  Accessible surface: 681.071  Positive charged surface: 293.517  Negative charged surface: 387.554  Volume: 365.5
  Hydrophobic surface: 435.721  Hydrophilic surface: 245.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00698014
CHEMBRIDGE-ZINC01796549