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PUBCHEM-ZINC06206411

 MMsINC code: MMs03614149
Type: Neutral
Formula: C19H25ClN2O4S
SMILES:   Clc1ccc(SCC(NC(=O)C)C(=O)N2CC(CCC2)C(OCC)=O)cc1
InChI:   InChI=1/C19H25ClN2O4S/c1-3-26-19(25)14-5-4-10-22(11-14)18(24)17(21-13(2)23)12-27-16-8-6-15(20)7-9-16/h6-9,14,17H,3-5,10-12H2,1-2H3,(H,21,23)/t14-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=75.7687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.938 g/mol  logS: -4.43132  SlogP: 2.7385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685263  Sterimol/B1: 3.69082  Sterimol/B2: 4.17157  Sterimol/B3: 5.26498
  Sterimol/B4: 7.27043  Sterimol/L: 20.1381 
 
 Surface and Volume Properties
  Accessible surface: 696.957  Positive charged surface: 414.304  Negative charged surface: 282.653  Volume: 375.875
  Hydrophobic surface: 556.33  Hydrophilic surface: 140.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.