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NCID-ZINC04934048

MMsINC code: MMs02416914

Type: Neutral
Formula: C9H9NS
SMILES:   s1c2cc(ccc2nc1C)C
InChI:   InChI=1/C9H9NS/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3-5H,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=26.8552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -2.5362  SlogP: 2.91314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188333  Sterimol/B1: 2.18547  Sterimol/B2: 2.51222  Sterimol/B3: 3.29185
  Sterimol/B4: 4.68737  Sterimol/L: 11.7519 
 
 Surface and Volume Properties
  Accessible surface: 356.801  Positive charged surface: 194.056  Negative charged surface: 162.745  Volume: 159.75
  Hydrophobic surface: 335.006  Hydrophilic surface: 21.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.