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CHEMBRIDGE-ZINC02991787

MMsINC code: MMs00747360

Type: Neutral
Formula: C15H22N2O2S2
SMILES:   S(CC(=O)Nc1ccc(OCC)cc1)C(=S)N(CC)CC
InChI:   InChI=1/C15H22N2O2S2/c1-4-17(5-2)15(20)21-11-14(18)16-12-7-9-13(10-8-12)19-6-3/h7-10H,4-6,11H2,1-3H3,(H,16,18)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.5705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.485 g/mol  logS: -5.2053  SlogP: 3.3837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226466  Sterimol/B1: 2.47096  Sterimol/B2: 2.92991  Sterimol/B3: 3.78225
  Sterimol/B4: 6.83211  Sterimol/L: 20.061 
 
 Surface and Volume Properties
  Accessible surface: 603.616  Positive charged surface: 390.614  Negative charged surface: 213.002  Volume: 315.875
  Hydrophobic surface: 419.735  Hydrophilic surface: 183.881
 
 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.