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NCID-ZINC01603342

 MMsINC code: MMs02256038
Type: Neutral
Formula: C10H13N2S+
SMILES:   s1c2cc(ccc2[n+](CC)c1N)C
InChI:   InChI=1/C10H12N2S/c1-3-12-8-5-4-7(2)6-9(8)13-10(12)11/h4-6,11H,3H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.294 g/mol  logS: -3.06336  SlogP: 2.36572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495769  Sterimol/B1: 2.09774  Sterimol/B2: 2.31031  Sterimol/B3: 3.42186
  Sterimol/B4: 6.22907  Sterimol/L: 11.3424 
 
 Surface and Volume Properties
  Accessible surface: 387.168  Positive charged surface: 241.375  Negative charged surface: 145.792  Volume: 189.625
  Hydrophobic surface: 290.445  Hydrophilic surface: 96.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.