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ENAMINE-ZINC03415886

 MMsINC code: MMs01428734
Type: Neutral
Formula: C22H25ClN2O7S
SMILES:   Clc1ccc(cc1)CNC(=O)COC(=O)C(NS(=O)(=O)c1cc2OCCOc2cc1)C(C)C
InChI:   InChI=1/C22H25ClN2O7S/c1-14(2)21(22(27)32-13-20(26)24-12-15-3-5-16(23)6-4-15)25-33(28,29)17-7-8-18-19(11-17)31-10-9-30-18/h3-8,11,14,21,25H,9-10,12-13H2,1-2H3,(H,24,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.968 g/mol  logS: -5.28614  SlogP: 2.5401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878095  Sterimol/B1: 2.85469  Sterimol/B2: 3.01754  Sterimol/B3: 5.73053
  Sterimol/B4: 11.1748  Sterimol/L: 19.0786 
 
 Surface and Volume Properties
  Accessible surface: 771.971  Positive charged surface: 451.14  Negative charged surface: 320.831  Volume: 432.625
  Hydrophobic surface: 576.035  Hydrophilic surface: 195.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.