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CHEMBRIDGE-ZINC00471483

 MMsINC code: MMs00627071
Type: Neutral
Formula: C17H18N2OS
SMILES:   s1nc2c(n1)cccc2COc1cc(C)c(cc1)C(C)C
InChI:   InChI=1/C17H18N2OS/c1-11(2)15-8-7-14(9-12(15)3)20-10-13-5-4-6-16-17(13)19-21-18-16/h4-9,11H,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.41 g/mol  logS: -5.69119  SlogP: 4.96852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329789  Sterimol/B1: 2.35812  Sterimol/B2: 3.567  Sterimol/B3: 3.65757
  Sterimol/B4: 7.63011  Sterimol/L: 16.0082 
 
 Surface and Volume Properties
  Accessible surface: 544.567  Positive charged surface: 348.36  Negative charged surface: 196.207  Volume: 289.875
  Hydrophobic surface: 386.676  Hydrophilic surface: 157.891
 
 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.