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KEYORGANICS-ZINC02576530

MMsINC code: MMs02110991

Type: Ionized
Formula: C23H15ClNO2S-
SMILES:   Clc1ccc(cc1)-c1nc2c(cccc2)c(C(=O)[O-])c1Sc1ccc(cc1)C
InChI:   InChI=1/C23H16ClNO2S/c1-14-6-12-17(13-7-14)28-22-20(23(26)27)18-4-2-3-5-19(18)25-21(22)15-8-10-16(24)11-9-15/h2-13H,1H3,(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.4568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.897 g/mol  logS: -8.65192  SlogP: 5.37832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175869  Sterimol/B1: 2.40838  Sterimol/B2: 2.59184  Sterimol/B3: 6.35844
  Sterimol/B4: 9.50035  Sterimol/L: 14.5373 
 
 Surface and Volume Properties
  Accessible surface: 615.415  Positive charged surface: 275.019  Negative charged surface: 334.88  Volume: 369.625
  Hydrophobic surface: 509.329  Hydrophilic surface: 106.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1

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MMs02110990
KEYORGANICS-ZINC02576530