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PUBCHEM-ZINC02984406

 MMsINC code: MMs02974523
Type: Ionized
Formula: C24H16ClN2O6S-
SMILES:   Clc1ccc(cc1C(=O)[O-])-c1oc(cc1)\C=C/1\SC(=O)N(CC(=O)Nc2cc(cc
c2)C)C\1=O
InChI:   InChI=1/C24H17ClN2O6S/c1-13-3-2-4-15(9-13)26-21(28)12-27-22(29)20(34-24(27)32)11-16-6-8-19(33-16)14-5-7-18(25)17(10-14)23(30)31/h2-11H,12H2,1H3,(H,26,28)(H,30,31)/p-1/b20-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.919 g/mol  logS: -8.56591  SlogP: 3.94692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529235  Sterimol/B1: 3.07671  Sterimol/B2: 5.61035  Sterimol/B3: 5.67764
  Sterimol/B4: 5.77  Sterimol/L: 21.7879 
 
 Surface and Volume Properties
  Accessible surface: 755.998  Positive charged surface: 333.146  Negative charged surface: 422.852  Volume: 422
  Hydrophobic surface: 521.889  Hydrophilic surface: 234.109
 
 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:


MMs02974522
PUBCHEM-ZINC02984406