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ENAMINE-ZINC03217841

 MMsINC code: MMs01311383
Type: Neutral
Formula: C25H26ClN3O3S
SMILES:   Clc1cc(C2N(CCc3c2cccc3)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2)c(NC)cc
1
InChI:   InChI=1/C25H26ClN3O3S/c1-27-23-12-11-19(26)16-22(23)24-21-10-5-4-7-17(21)13-14-29(24)25(30)18-8-6-9-20(15-18)33(31,32)28(2)3/h4-12,15-16,24,27H,13-14H2,1-3H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.02 g/mol  logS: -5.589  SlogP: 4.51537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115566  Sterimol/B1: 2.09885  Sterimol/B2: 2.46456  Sterimol/B3: 7.58283
  Sterimol/B4: 9.74256  Sterimol/L: 17.2103 
 
 Surface and Volume Properties
  Accessible surface: 721.241  Positive charged surface: 451.616  Negative charged surface: 269.625  Volume: 437.125
  Hydrophobic surface: 648  Hydrophilic surface: 73.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.