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ENAMINE-ZINC03338687

 MMsINC code: MMs01381560
Type: Neutral
Formula: C18H17N3O2S
SMILES:   s1c2cc(ccc2nc1)C(=O)N1CCN(CC1)c1ccc(O)cc1
InChI:   InChI=1/C18H17N3O2S/c22-15-4-2-14(3-5-15)20-7-9-21(10-8-20)18(23)13-1-6-16-17(11-13)24-12-19-16/h1-6,11-12,22H,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -3.61877  SlogP: 2.9643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062179  Sterimol/B1: 3.10974  Sterimol/B2: 3.3438  Sterimol/B3: 4.25497
  Sterimol/B4: 6.36022  Sterimol/L: 17.3291 
 
 Surface and Volume Properties
  Accessible surface: 563.872  Positive charged surface: 349.744  Negative charged surface: 214.128  Volume: 307.25
  Hydrophobic surface: 412.389  Hydrophilic surface: 151.483
 
 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.