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ASINEX-ZINC00062202

 MMsINC code: MMs00067229
Type: Neutral
Formula: C18H19NO4S
SMILES:   s1c2c(CCCC2O)c(C(OCC)=O)c1NC(=O)c1ccccc1
InChI:   InChI=1/C18H19NO4S/c1-2-23-18(22)14-12-9-6-10-13(20)15(12)24-17(14)19-16(21)11-7-4-3-5-8-11/h3-5,7-8,13,20H,2,6,9-10H2,1H3,(H,19,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=78.2612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.419 g/mol  logS: -4.54017  SlogP: 3.64227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383212  Sterimol/B1: 2.12758  Sterimol/B2: 2.50071  Sterimol/B3: 4.62923
  Sterimol/B4: 10.369  Sterimol/L: 16.1426 
 
 Surface and Volume Properties
  Accessible surface: 598.416  Positive charged surface: 363.114  Negative charged surface: 235.302  Volume: 320.25
  Hydrophobic surface: 467.127  Hydrophilic surface: 131.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.