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ENAMINE-ZINC02640111

 MMsINC code: MMs01268533
Type: Neutral
Formula: C20H19NO6S
SMILES:   S(=O)(=O)(N1CCc2c(C1)cccc2)c1ccc(cc1)C(OC1CCOC1=O)=O
InChI:   InChI=1/C20H19NO6S/c22-19(27-18-10-12-26-20(18)23)15-5-7-17(8-6-15)28(24,25)21-11-9-14-3-1-2-4-16(14)13-21/h1-8,18H,9-13H2/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=71.0434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.439 g/mol  logS: -4.39072  SlogP: 2.17227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547858  Sterimol/B1: 3.14782  Sterimol/B2: 4.22884  Sterimol/B3: 4.37424
  Sterimol/B4: 5.62053  Sterimol/L: 20.1429 
 
 Surface and Volume Properties
  Accessible surface: 638.05  Positive charged surface: 365.908  Negative charged surface: 272.142  Volume: 349.125
  Hydrophobic surface: 486.396  Hydrophilic surface: 151.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.