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ENAMINE-ZINC03427091

 MMsINC code: MMs01435252
Type: Neutral
Formula: C18H19Cl2N3O4S
SMILES:   Clc1ccccc1CNC(=O)C(NS(=O)(=O)c1ccc(Cl)cc1)CCC(=O)N
InChI:   InChI=1/C18H19Cl2N3O4S/c19-13-5-7-14(8-6-13)28(26,27)23-16(9-10-17(21)24)18(25)22-11-12-3-1-2-4-15(12)20/h1-8,16,23H,9-11H2,(H2,21,24)(H,22,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.339 g/mol  logS: -4.99416  SlogP: 2.4886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159259  Sterimol/B1: 4.78533  Sterimol/B2: 5.46333  Sterimol/B3: 5.47185
  Sterimol/B4: 5.67455  Sterimol/L: 16.3914 
 
 Surface and Volume Properties
  Accessible surface: 667.596  Positive charged surface: 311.022  Negative charged surface: 356.574  Volume: 372.375
  Hydrophobic surface: 452.405  Hydrophilic surface: 215.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.