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CHEMDIV-ZINC02493050

 MMsINC code: MMs00881390
Type: Neutral
Formula: C22H18ClNO3S
SMILES:   Clc1sc(cc1)C(=O)CC1(O)c2c(N(CCc3ccccc3)C1=O)cccc2
InChI:   InChI=1/C22H18ClNO3S/c23-20-11-10-19(28-20)18(25)14-22(27)16-8-4-5-9-17(16)24(21(22)26)13-12-15-6-2-1-3-7-15/h1-11,27H,12-14H2/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=89.5165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.909 g/mol  logS: -6.0636  SlogP: 4.76287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848391  Sterimol/B1: 3.21846  Sterimol/B2: 4.27573  Sterimol/B3: 4.78925
  Sterimol/B4: 9.30011  Sterimol/L: 17.511 
 
 Surface and Volume Properties
  Accessible surface: 655.641  Positive charged surface: 302.434  Negative charged surface: 353.206  Volume: 370.75
  Hydrophobic surface: 583.284  Hydrophilic surface: 72.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.