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ASINEX-ZINC00814453

 MMsINC code: MMs00177638
Type: Neutral
Formula: C20H22N2O6S
SMILES:   S(=O)(=O)(N1C(CCC1=O)C(=O)Nc1cc(OC)cc(OC)c1)c1ccc(cc1)C
InChI:   InChI=1/C20H22N2O6S/c1-13-4-6-17(7-5-13)29(25,26)22-18(8-9-19(22)23)20(24)21-14-10-15(27-2)12-16(11-14)28-3/h4-7,10-12,18H,8-9H2,1-3H3,(H,21,24)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=84.4009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.47 g/mol  logS: -4.50771  SlogP: 2.33062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113784  Sterimol/B1: 2.43341  Sterimol/B2: 3.56683  Sterimol/B3: 5.81644
  Sterimol/B4: 9.04048  Sterimol/L: 18.19 
 
 Surface and Volume Properties
  Accessible surface: 663.709  Positive charged surface: 431.604  Negative charged surface: 232.105  Volume: 369.25
  Hydrophobic surface: 544.005  Hydrophilic surface: 119.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.