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ENAMINE-ZINC00087561

 MMsINC code: MMs01223558
Type: Neutral
Formula: C18H19NO4S
SMILES:   s1c(cc(C(OCC)=O)c1NC(=O)C1OCCC1)-c1ccccc1
InChI:   InChI=1/C18H19NO4S/c1-2-22-18(21)13-11-15(12-7-4-3-5-8-12)24-17(13)19-16(20)14-9-6-10-23-14/h3-5,7-8,11,14H,2,6,9-10H2,1H3,(H,19,20)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=80.4642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.419 g/mol  logS: -5.35112  SlogP: 3.7093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252724  Sterimol/B1: 2.52941  Sterimol/B2: 3.01605  Sterimol/B3: 3.20225
  Sterimol/B4: 11.8651  Sterimol/L: 16.3333 
 
 Surface and Volume Properties
  Accessible surface: 619.126  Positive charged surface: 387.016  Negative charged surface: 232.11  Volume: 320.625
  Hydrophobic surface: 520.577  Hydrophilic surface: 98.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.