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CHEMBRIDGE-ZINC00098777

 MMsINC code: MMs00587835
Type: Neutral
Formula: C18H18N2OS
SMILES:   S(CC)c1nnc(c2c1cccc2)-c1ccc(OCC)cc1
InChI:   InChI=1/C18H18N2OS/c1-3-21-14-11-9-13(10-12-14)17-15-7-5-6-8-16(15)18(20-19-17)22-4-2/h5-12H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -6.43008  SlogP: 4.8075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241529  Sterimol/B1: 2.73203  Sterimol/B2: 3.35004  Sterimol/B3: 3.73173
  Sterimol/B4: 6.69218  Sterimol/L: 18.3073 
 
 Surface and Volume Properties
  Accessible surface: 574.612  Positive charged surface: 340.377  Negative charged surface: 223.336  Volume: 304.875
  Hydrophobic surface: 454.494  Hydrophilic surface: 120.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.