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ENAMINE-ZINC03294635

 MMsINC code: MMs01355164
Type: Neutral
Formula: C25H24ClN3O3S
SMILES:   Clc1ccccc1C(CNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1c2c([nH]c1)ccc
c2
InChI:   InChI=1/C25H24ClN3O3S/c1-29(2)33(31,32)18-13-11-17(12-14-18)25(30)28-16-21(19-7-3-5-9-23(19)26)22-15-27-24-10-6-4-8-20(22)24/h3-15,21,27H,16H2,1-2H3,(H,28,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.004 g/mol  logS: -5.94059  SlogP: 4.6335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844149  Sterimol/B1: 3.67928  Sterimol/B2: 4.93273  Sterimol/B3: 5.31381
  Sterimol/B4: 5.55783  Sterimol/L: 20.2942 
 
 Surface and Volume Properties
  Accessible surface: 744.404  Positive charged surface: 409.018  Negative charged surface: 331.727  Volume: 438
  Hydrophobic surface: 610.001  Hydrophilic surface: 134.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.