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ENAMINE-ZINC03184102

 MMsINC code: MMs01298767
Type: Neutral
Formula: C23H24ClN3O4S2
SMILES:   Clc1ccccc1NS(=O)(=O)c1cc(ccc1)C(=O)NCC(N1CCOCC1)c1sccc1
InChI:   InChI=1/C23H24ClN3O4S2/c24-19-7-1-2-8-20(19)26-33(29,30)18-6-3-5-17(15-18)23(28)25-16-21(22-9-4-14-32-22)27-10-12-31-13-11-27/h1-9,14-15,21,26H,10-13,16H2,(H,25,28)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=109.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.047 g/mol  logS: -5.69108  SlogP: 4.1011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146064  Sterimol/B1: 2.5163  Sterimol/B2: 4.18624  Sterimol/B3: 6.92129
  Sterimol/B4: 7.19835  Sterimol/L: 15.4481 
 
 Surface and Volume Properties
  Accessible surface: 729.056  Positive charged surface: 403.79  Negative charged surface: 325.266  Volume: 437.375
  Hydrophobic surface: 614.37  Hydrophilic surface: 114.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01298768
ENAMINE-ZINC03184102