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ENAMINE-ZINC06657765

 MMsINC code: MMs01694938
Type: Neutral
Formula: C18H23N3O3S
SMILES:   S(C(C(=O)NCc1ccc(OC)cc1)C)C=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C18H23N3O3S/c1-4-5-14-10-16(22)21-18(20-14)25-12(2)17(23)19-11-13-6-8-15(24-3)9-7-13/h6-10,12H,4-5,11H2,1-3H3,(H,19,23)(H,20,21,22)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -5.05565  SlogP: 2.8693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703275  Sterimol/B1: 1.969  Sterimol/B2: 3.29962  Sterimol/B3: 4.24734
  Sterimol/B4: 8.81888  Sterimol/L: 18.2532 
 
 Surface and Volume Properties
  Accessible surface: 654.138  Positive charged surface: 427.467  Negative charged surface: 226.671  Volume: 344
  Hydrophobic surface: 441.389  Hydrophilic surface: 212.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.