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ENAMINE-ZINC01265407

 MMsINC code: MMs01239464
Type: Neutral
Formula: C18H18N2O4S
SMILES:   S1\C(=C/C=C/c2ccccc2)\C(=O)N(CC(=O)N2CCOCC2)C1=O
InChI:   InChI=1/C18H18N2O4S/c21-16(19-9-11-24-12-10-19)13-20-17(22)15(25-18(20)23)8-4-7-14-5-2-1-3-6-14/h1-8H,9-13H2/b7-4+,15-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.418 g/mol  logS: -4.162  SlogP: 2.1379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371899  Sterimol/B1: 3.54312  Sterimol/B2: 3.61392  Sterimol/B3: 3.68661
  Sterimol/B4: 4.54807  Sterimol/L: 19.8897 
 
 Surface and Volume Properties
  Accessible surface: 622.462  Positive charged surface: 359.792  Negative charged surface: 262.67  Volume: 327.75
  Hydrophobic surface: 466.296  Hydrophilic surface: 156.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.