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ENAMINE-ZINC03299473

 MMsINC code: MMs01357707
Type: Neutral
Formula: C18H18N2O4S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)COC(=O)c1ccccc1
InChI:   InChI=1/C18H18N2O4S/c19-16(22)15-12-8-4-5-9-13(12)25-17(15)20-14(21)10-24-18(23)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,19,22)(H,20,21)

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Potential Energy
Epot(MMFF94)=75.9405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.418 g/mol  logS: -5.06898  SlogP: 2.52124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151385  Sterimol/B1: 2.93663  Sterimol/B2: 3.13769  Sterimol/B3: 3.19863
  Sterimol/B4: 6.94467  Sterimol/L: 19.1997 
 
 Surface and Volume Properties
  Accessible surface: 615.144  Positive charged surface: 380.523  Negative charged surface: 234.621  Volume: 321.5
  Hydrophobic surface: 441.728  Hydrophilic surface: 173.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.