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CHEMDIV-ZINC06805633

MMsINC code: MMs01032885

Type: Neutral
Formula: C14H18N2O3S
SMILES:   S1CCC(=O)N(c2c1cccc2)CC(=O)NCCOC
InChI:   InChI=1/C14H18N2O3S/c1-19-8-7-15-13(17)10-16-11-4-2-3-5-12(11)20-9-6-14(16)18/h2-5H,6-10H2,1H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.0444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.375 g/mol  logS: -2.84835  SlogP: 1.278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950528  Sterimol/B1: 3.34968  Sterimol/B2: 4.08653  Sterimol/B3: 4.325
  Sterimol/B4: 5.66349  Sterimol/L: 14.682 
 
 Surface and Volume Properties
  Accessible surface: 527.15  Positive charged surface: 382.257  Negative charged surface: 144.893  Volume: 274
  Hydrophobic surface: 422.844  Hydrophilic surface: 104.306
 
 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.