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ENAMINE-ZINC03504157

 MMsINC code: MMs01478595
Type: Neutral
Formula: C21H20ClN3O4S
SMILES:   Clc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3[nH]c(C)c(C(=O)C)c3C)cc2)cc1
InChI:   InChI=1/C21H20ClN3O4S/c1-12-19(14(3)26)13(2)23-20(12)21(27)24-16-8-10-18(11-9-16)30(28,29)25-17-6-4-15(22)5-7-17/h4-11,23,25H,1-3H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=80.8694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.927 g/mol  logS: -5.13327  SlogP: 4.54064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101962  Sterimol/B1: 2.19689  Sterimol/B2: 5.45874  Sterimol/B3: 5.96602
  Sterimol/B4: 7.01359  Sterimol/L: 17.4792 
 
 Surface and Volume Properties
  Accessible surface: 699.359  Positive charged surface: 345.5  Negative charged surface: 353.859  Volume: 388.875
  Hydrophobic surface: 520.404  Hydrophilic surface: 178.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.