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ENAMINE-ZINC03384436

 MMsINC code: MMs01409356
Type: Neutral
Formula: C18H20N2O4S
SMILES:   s1c(ccc1C)C(OCC(=O)N(CC(=O)Nc1ccc(cc1)C)C)=O
InChI:   InChI=1/C18H20N2O4S/c1-12-4-7-14(8-5-12)19-16(21)10-20(3)17(22)11-24-18(23)15-9-6-13(2)25-15/h4-9H,10-11H2,1-3H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.434 g/mol  logS: -4.4236  SlogP: 2.61884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044569  Sterimol/B1: 2.25023  Sterimol/B2: 2.45874  Sterimol/B3: 4.576
  Sterimol/B4: 8.9088  Sterimol/L: 19.1038 
 
 Surface and Volume Properties
  Accessible surface: 660.527  Positive charged surface: 395.098  Negative charged surface: 265.429  Volume: 339.125
  Hydrophobic surface: 546.207  Hydrophilic surface: 114.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.