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IBS-ZINC00088716

 MMsINC code: MMs01729691
Type: Neutral
Formula: C17H20N2O2S
SMILES:   S1\C(=C\c2ccccc2OC)\C(=O)N=C1N1CCC(CC1)C
InChI:   InChI=1/C17H20N2O2S/c1-12-7-9-19(10-8-12)17-18-16(20)15(22-17)11-13-5-3-4-6-14(13)21-2/h3-6,11-12H,7-10H2,1-2H3/b15-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -4.39919  SlogP: 3.3974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463965  Sterimol/B1: 2.45916  Sterimol/B2: 3.98958  Sterimol/B3: 4.64601
  Sterimol/B4: 6.06169  Sterimol/L: 17.2662 
 
 Surface and Volume Properties
  Accessible surface: 565.231  Positive charged surface: 395.753  Negative charged surface: 169.478  Volume: 304.375
  Hydrophobic surface: 436.671  Hydrophilic surface: 128.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.