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NCID-ZINC01648617

 MMsINC code: MMs02288759
Type: Neutral
Formula: C9H11N2S+
SMILES:   s1c2[n+](c(cnc2C)C)c(c1)C
InChI:   InChI=1/C9H11N2S/c1-6-4-10-8(3)9-11(6)7(2)5-12-9/h4-5H,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.267 g/mol  logS: -1.53034  SlogP: 1.80706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389372  Sterimol/B1: 2.50612  Sterimol/B2: 2.52434  Sterimol/B3: 2.66145
  Sterimol/B4: 6.64483  Sterimol/L: 10.309 
 
 Surface and Volume Properties
  Accessible surface: 358.686  Positive charged surface: 220.959  Negative charged surface: 137.727  Volume: 176
  Hydrophobic surface: 331.964  Hydrophilic surface: 26.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.