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CHEMDIV-ZINC05036640

MMsINC code: MMs00982293

Type: Neutral
Formula: C21H25ClN2O3S
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NCCc1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C21H25ClN2O3S/c1-4-24-15-13-20(22)28-19(15)12-16(24)21(25)23-10-9-14-7-8-17(26-5-2)18(11-14)27-6-3/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=61.0377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.961 g/mol  logS: -5.4477  SlogP: 5.41237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684302  Sterimol/B1: 2.57227  Sterimol/B2: 3.25281  Sterimol/B3: 7.24417
  Sterimol/B4: 7.94122  Sterimol/L: 22.1619 
 
 Surface and Volume Properties
  Accessible surface: 751.96  Positive charged surface: 444.48  Negative charged surface: 307.479  Volume: 397.25
  Hydrophobic surface: 629.59  Hydrophilic surface: 122.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.