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ENAMINE-ZINC03552917

 MMsINC code: MMs01504642
Type: Neutral
Formula: C20H22Cl2N2O4S
SMILES:   Clc1cc(Cl)ccc1C(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)C
InChI:   InChI=1/C20H22Cl2N2O4S/c1-13-3-5-16(29(26,27)24-7-9-28-10-8-24)12-18(13)20(25)23-14(2)17-6-4-15(21)11-19(17)22/h3-6,11-12,14H,7-10H2,1-2H3,(H,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.378 g/mol  logS: -5.77366  SlogP: 3.90922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837088  Sterimol/B1: 2.26237  Sterimol/B2: 3.93  Sterimol/B3: 4.21146
  Sterimol/B4: 11.2552  Sterimol/L: 16.6953 
 
 Surface and Volume Properties
  Accessible surface: 687.27  Positive charged surface: 357.679  Negative charged surface: 329.591  Volume: 392.25
  Hydrophobic surface: 578.846  Hydrophilic surface: 108.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.