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PUBCHEM-ZINC01131327

 MMsINC code: MMs02776288
Type: Neutral
Formula: C21H25ClN2O5S
SMILES:   Clc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CC(OC(C3)C)C)cc2)cc1C
InChI:   InChI=1/C21H25ClN2O5S/c1-14-10-18(6-9-20(14)22)28-13-21(25)23-17-4-7-19(8-5-17)30(26,27)24-11-15(2)29-16(3)12-24/h4-10,15-16H,11-13H2,1-3H3,(H,23,25)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.959 g/mol  logS: -5.18591  SlogP: 3.46382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280286  Sterimol/B1: 3.2328  Sterimol/B2: 3.24446  Sterimol/B3: 4.57028
  Sterimol/B4: 6.40014  Sterimol/L: 22.9071 
 
 Surface and Volume Properties
  Accessible surface: 721.722  Positive charged surface: 416.988  Negative charged surface: 304.734  Volume: 402.625
  Hydrophobic surface: 565.72  Hydrophilic surface: 156.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.