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ENAMINE-ZINC02652374

 MMsINC code: MMs01276286
Type: Neutral
Formula: C25H25ClN2O7S
SMILES:   Clc1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1C(OCC(=O)Nc1cc(OC)cc(OC)c1
)=O
InChI:   InChI=1/C25H25ClN2O7S/c1-4-28(18-8-6-5-7-9-18)36(31,32)21-10-11-23(26)22(15-21)25(30)35-16-24(29)27-17-12-19(33-2)14-20(13-17)34-3/h5-15H,4,16H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.001 g/mol  logS: -6.66272  SlogP: 4.3679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300043  Sterimol/B1: 2.27009  Sterimol/B2: 4.59554  Sterimol/B3: 5.4647
  Sterimol/B4: 8.79412  Sterimol/L: 22.0571 
 
 Surface and Volume Properties
  Accessible surface: 804.559  Positive charged surface: 486.922  Negative charged surface: 317.637  Volume: 464
  Hydrophobic surface: 642.1  Hydrophilic surface: 162.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.