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PUBCHEM-ZINC01442736

 MMsINC code: MMs02806072
Type: Neutral
Formula: C9H12N2S
SMILES:   S(C)c1ccc(cc1)CC(N)=N
InChI:   InChI=1/C9H12N2S/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H3,10,11)

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Potential Energy
Epot(MMFF94)=32.0033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.275 g/mol  logS: -2.92063  SlogP: 1.88694  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0734782  Sterimol/B1: 2.66748  Sterimol/B2: 3.18806  Sterimol/B3: 3.28157
  Sterimol/B4: 4.87419  Sterimol/L: 13.1401 
 
 Surface and Volume Properties
  Accessible surface: 386.296  Positive charged surface: 230.48  Negative charged surface: 155.816  Volume: 178.875
  Hydrophobic surface: 231.512  Hydrophilic surface: 154.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02806073
PUBCHEM-ZINC01442736