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ENAMINE-ZINC03361608

 MMsINC code: MMs01396220
Type: Neutral
Formula: C18H16N2O4S
SMILES:   S1(=O)(=O)N(CC(=O)Nc2cc3CCCc3cc2)C(=O)c2c1cccc2
InChI:   InChI=1/C18H16N2O4S/c21-17(19-14-9-8-12-4-3-5-13(12)10-14)11-20-18(22)15-6-1-2-7-16(15)25(20,23)24/h1-2,6-10H,3-5,11H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.402 g/mol  logS: -5.18392  SlogP: 1.95844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633401  Sterimol/B1: 2.50269  Sterimol/B2: 2.95636  Sterimol/B3: 5.29788
  Sterimol/B4: 5.67507  Sterimol/L: 18.0402 
 
 Surface and Volume Properties
  Accessible surface: 589.804  Positive charged surface: 330.06  Negative charged surface: 259.744  Volume: 309.5
  Hydrophobic surface: 447.372  Hydrophilic surface: 142.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.