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ENAMINE-ZINC03395078

 MMsINC code: MMs01416347
Type: Neutral
Formula: C22H23ClN2O2S
SMILES:   Clc1ccc(cc1)C(C(C)C)C(=O)Nc1sc(C)c(n1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H23ClN2O2S/c1-13(2)19(15-5-9-17(23)10-6-15)21(26)25-22-24-20(14(3)28-22)16-7-11-18(27-4)12-8-16/h5-13,19H,1-4H3,(H,24,25,26)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=99.9304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.957 g/mol  logS: -7.61316  SlogP: 6.15882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711656  Sterimol/B1: 2.47242  Sterimol/B2: 3.52897  Sterimol/B3: 6.07849
  Sterimol/B4: 7.98927  Sterimol/L: 19.4273 
 
 Surface and Volume Properties
  Accessible surface: 690.171  Positive charged surface: 395.883  Negative charged surface: 294.288  Volume: 389.5
  Hydrophobic surface: 597.554  Hydrophilic surface: 92.617
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.