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PUBCHEM-ZINC06357413

 MMsINC code: MMs03683752
Type: Neutral
Formula: C9H11NS
SMILES:   S(\C=N\c1ccccc1)CC
InChI:   InChI=1/C9H11NS/c1-2-11-8-10-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.26 g/mol  logS: -3.11185  SlogP: 3.0995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237923  Sterimol/B1: 2.76581  Sterimol/B2: 2.92312  Sterimol/B3: 3.82412
  Sterimol/B4: 3.98923  Sterimol/L: 13.5027 
 
 Surface and Volume Properties
  Accessible surface: 393.282  Positive charged surface: 229.644  Negative charged surface: 163.639  Volume: 172.75
  Hydrophobic surface: 304.573  Hydrophilic surface: 88.709
 
 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.