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PUBCHEM-ZINC03009038

 MMsINC code: MMs02979215
Type: Neutral
Formula: C20H16ClN3O3S
SMILES:   Clc1ccc(-n2nc3c(CS(=O)(=O)C3)c2NC(=O)\C=C\c2ccccc2)cc1
InChI:   InChI=1/C20H16ClN3O3S/c21-15-7-9-16(10-8-15)24-20(17-12-28(26,27)13-18(17)23-24)22-19(25)11-6-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,22,25)/b11-6+

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Potential Energy
Epot(MMFF94)=136.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.885 g/mol  logS: -5.4202  SlogP: 4.1388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400864  Sterimol/B1: 3.18015  Sterimol/B2: 3.83227  Sterimol/B3: 7.58021
  Sterimol/B4: 7.93723  Sterimol/L: 15.9293 
 
 Surface and Volume Properties
  Accessible surface: 661.341  Positive charged surface: 296.653  Negative charged surface: 364.688  Volume: 356.5
  Hydrophobic surface: 546.917  Hydrophilic surface: 114.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.