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NCID-ZINC01717218

 MMsINC code: MMs02342710
Type: Neutral
Formula: C13H15NS
SMILES:   s1c2c(nc1\C=C(\C(C)C)/C)cccc2
InChI:   InChI=1/C13H15NS/c1-9(2)10(3)8-13-14-11-6-4-5-7-12(11)15-13/h4-9H,1-3H3/b10-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.336 g/mol  logS: -4.06284  SlogP: 4.3556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065561  Sterimol/B1: 2.42997  Sterimol/B2: 2.64361  Sterimol/B3: 4.43051
  Sterimol/B4: 5.96576  Sterimol/L: 12.9349 
 
 Surface and Volume Properties
  Accessible surface: 438.944  Positive charged surface: 250.702  Negative charged surface: 188.242  Volume: 225
  Hydrophobic surface: 386.531  Hydrophilic surface: 52.413
 
 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.