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IBS-ZINC00100726

 MMsINC code: MMs01729941
Type: Neutral
Formula: C17H20N2O2S
SMILES:   S1\C(=C\c2ccccc2OC)\C(=O)N=C1N1CC(CCC1)C
InChI:   InChI=1/C17H20N2O2S/c1-12-6-5-9-19(11-12)17-18-16(20)15(22-17)10-13-7-3-4-8-14(13)21-2/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3/b15-10-/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -4.08574  SlogP: 3.3974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236917  Sterimol/B1: 2.52865  Sterimol/B2: 3.83461  Sterimol/B3: 4.04826
  Sterimol/B4: 5.8894  Sterimol/L: 17.0181 
 
 Surface and Volume Properties
  Accessible surface: 572.094  Positive charged surface: 397.607  Negative charged surface: 174.487  Volume: 304
  Hydrophobic surface: 444.604  Hydrophilic surface: 127.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.