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NCID-ZINC05372512

 MMsINC code: MMs02456433
Type: Neutral
Formula: C22H25NO7S
SMILES:   S(O\N=C/1\CC(Cc2c\1ccc(OC)c2OC)C(OCC)=O)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C22H25NO7S/c1-5-29-22(24)15-12-18-17(10-11-20(27-3)21(18)28-4)19(13-15)23-30-31(25,26)16-8-6-14(2)7-9-16/h6-11,15H,5,12-13H2,1-4H3/b23-19+/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=128.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.508 g/mol  logS: -5.09662  SlogP: 3.24729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102202  Sterimol/B1: 2.25824  Sterimol/B2: 4.37605  Sterimol/B3: 4.65523
  Sterimol/B4: 14.3517  Sterimol/L: 16.027 
 
 Surface and Volume Properties
  Accessible surface: 735.009  Positive charged surface: 484.684  Negative charged surface: 250.325  Volume: 401.5
  Hydrophobic surface: 590.724  Hydrophilic surface: 144.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.