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ENAMINE-ZINC03579081

 MMsINC code: MMs01516763
Type: Neutral
Formula: C26H29ClN2O3S
SMILES:   Clc1ccccc1CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C26H29ClN2O3S/c1-20-12-16-24(17-13-20)33(31,32)29(18-23-10-6-7-11-25(23)27)19-26(30)28-21(2)14-15-22-8-4-3-5-9-22/h3-13,16-17,21H,14-15,18-19H2,1-2H3,(H,28,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.048 g/mol  logS: -6.80547  SlogP: 5.24319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125072  Sterimol/B1: 2.31755  Sterimol/B2: 4.67637  Sterimol/B3: 5.15646
  Sterimol/B4: 12.1497  Sterimol/L: 18.0081 
 
 Surface and Volume Properties
  Accessible surface: 756.8  Positive charged surface: 422.531  Negative charged surface: 334.269  Volume: 460.125
  Hydrophobic surface: 674.923  Hydrophilic surface: 81.877
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.