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NCID-ZINC05049232

 MMsINC code: MMs02433090
Type: Neutral
Formula: C22H20ClNO2S
SMILES:   Clc1ccc(cc1)C(SCC(N)C(O)=O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H20ClNO2S/c23-19-13-11-18(12-14-19)22(16-7-3-1-4-8-16,17-9-5-2-6-10-17)27-15-20(24)21(25)26/h1-14,20H,15,24H2,(H,25,26)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=154.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.926 g/mol  logS: -6.30761  SlogP: 5.0885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.440392  Sterimol/B1: 2.74497  Sterimol/B2: 2.99268  Sterimol/B3: 8.26295
  Sterimol/B4: 9.26036  Sterimol/L: 15.3176 
 
 Surface and Volume Properties
  Accessible surface: 624.042  Positive charged surface: 324.917  Negative charged surface: 299.124  Volume: 367
  Hydrophobic surface: 467.918  Hydrophilic surface: 156.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.