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CHEMBRIDGE-ZINC00247591

 MMsINC code: MMs00598140
Type: Neutral
Formula: C18H18N2OS
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C(C)C)cc1)C
InChI:   InChI=1/C18H18N2OS/c1-11(2)17(21)19-14-7-5-13(6-8-14)18-20-15-9-4-12(3)10-16(15)22-18/h4-11H,1-3H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -5.84256  SlogP: 4.86622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107308  Sterimol/B1: 2.69789  Sterimol/B2: 3.05912  Sterimol/B3: 3.97037
  Sterimol/B4: 4.39762  Sterimol/L: 19.2678 
 
 Surface and Volume Properties
  Accessible surface: 577.906  Positive charged surface: 337.395  Negative charged surface: 240.511  Volume: 302.875
  Hydrophobic surface: 482.328  Hydrophilic surface: 95.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.