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ENAMINE-ZINC03559714

 MMsINC code: MMs01508296
Type: Neutral
Formula: C26H27ClN2O4S
SMILES:   Clc1ccccc1N(S(=O)(=O)c1cc(ccc1)C(=O)NC1CCC(O)CC1)Cc1ccccc1
InChI:   InChI=1/C26H27ClN2O4S/c27-24-11-4-5-12-25(24)29(18-19-7-2-1-3-8-19)34(32,33)23-10-6-9-20(17-23)26(31)28-21-13-15-22(30)16-14-21/h1-12,17,21-22,30H,13-16,18H2,(H,28,31)/t21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.031 g/mol  logS: -6.524  SlogP: 5.0352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555154  Sterimol/B1: 2.74236  Sterimol/B2: 4.08527  Sterimol/B3: 4.3616
  Sterimol/B4: 9.3082  Sterimol/L: 18.9393 
 
 Surface and Volume Properties
  Accessible surface: 734.572  Positive charged surface: 421.093  Negative charged surface: 313.479  Volume: 449.5
  Hydrophobic surface: 604.638  Hydrophilic surface: 129.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.