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ENAMINE-ZINC03181310

 MMsINC code: MMs01297738
Type: Ionized
Formula: C23H25ClN3O4S2+
SMILES:   Clc1ccc(NS(=O)(=O)c2cc(ccc2)C(=O)NCC([NH+]2CCOCC2)c2sccc2)cc
1
InChI:   InChI=1/C23H24ClN3O4S2/c24-18-6-8-19(9-7-18)26-33(29,30)20-4-1-3-17(15-20)23(28)25-16-21(22-5-2-14-32-22)27-10-12-31-13-11-27/h1-9,14-15,21,26H,10-13,16H2,(H,25,28)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.055 g/mol  logS: -5.66669  SlogP: 2.684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169709  Sterimol/B1: 2.097  Sterimol/B2: 2.46966  Sterimol/B3: 6.12345
  Sterimol/B4: 9.1905  Sterimol/L: 14.9707 
 
 Surface and Volume Properties
  Accessible surface: 668.556  Positive charged surface: 408.628  Negative charged surface: 259.928  Volume: 447.5
  Hydrophobic surface: 547.99  Hydrophilic surface: 120.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01297737
ENAMINE-ZINC03181310