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ENAMINE-ZINC03603163

MMsINC code: MMs01521693

Type: Neutral
Formula: C18H18Cl2N2O3S
SMILES:   Clc1cc(Cl)ccc1CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChI:   InChI=1/C18H18Cl2N2O3S/c19-15-6-3-14(17(20)11-15)12-21-18(23)13-4-7-16(8-5-13)26(24,25)22-9-1-2-10-22/h3-8,11H,1-2,9-10,12H2,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=42.8938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.325 g/mol  logS: -5.23343  SlogP: 3.9743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782259  Sterimol/B1: 2.34019  Sterimol/B2: 3.47635  Sterimol/B3: 4.99765
  Sterimol/B4: 7.48073  Sterimol/L: 17.8368 
 
 Surface and Volume Properties
  Accessible surface: 646.699  Positive charged surface: 319.528  Negative charged surface: 327.17  Volume: 348.125
  Hydrophobic surface: 546.011  Hydrophilic surface: 100.688
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.