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ASINEX-ZINC04056260

 MMsINC code: MMs00298573
Type: Neutral
Formula: C17H18N2OS
SMILES:   s1cc(c2c1N=CN(CCC)C2=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C17H18N2OS/c1-4-7-19-10-18-16-15(17(19)20)14(9-21-16)13-6-5-11(2)12(3)8-13/h5-6,8-10H,4,7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.41 g/mol  logS: -5.84995  SlogP: 4.55754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088657  Sterimol/B1: 2.19913  Sterimol/B2: 3.10217  Sterimol/B3: 4.44704
  Sterimol/B4: 9.06181  Sterimol/L: 14.2081 
 
 Surface and Volume Properties
  Accessible surface: 542.729  Positive charged surface: 323.049  Negative charged surface: 219.68  Volume: 292
  Hydrophobic surface: 468.807  Hydrophilic surface: 73.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.