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ENAMINE-ZINC03410009

 MMsINC code: MMs01425098
Type: Neutral
Formula: C23H22ClN3O4S
SMILES:   Clc1ccc(cc1)C(=O)NCC(=O)N1CCN(S(=O)(=O)c2cc3c(cc2)cccc3)CC1
InChI:   InChI=1/C23H22ClN3O4S/c24-20-8-5-18(6-9-20)23(29)25-16-22(28)26-11-13-27(14-12-26)32(30,31)21-10-7-17-3-1-2-4-19(17)15-21/h1-10,15H,11-14,16H2,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.965 g/mol  logS: -6.0665  SlogP: 2.7561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636232  Sterimol/B1: 2.75776  Sterimol/B2: 3.06459  Sterimol/B3: 5.25558
  Sterimol/B4: 7.91713  Sterimol/L: 22.183 
 
 Surface and Volume Properties
  Accessible surface: 736.036  Positive charged surface: 372.485  Negative charged surface: 352.48  Volume: 414
  Hydrophobic surface: 606.637  Hydrophilic surface: 129.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.