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CHEMBRIDGE-ZINC00432164

 MMsINC code: MMs00612893
Type: Neutral
Formula: C10H13N2S+
SMILES:   S(C)c1[nH+]c2cc(ccc2n1C)C
InChI:   InChI=1/C10H12N2S/c1-7-4-5-9-8(6-7)11-10(13-3)12(9)2/h4-6H,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.44578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.294 g/mol  logS: -3.77126  SlogP: 2.38192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052817  Sterimol/B1: 2.63439  Sterimol/B2: 2.99909  Sterimol/B3: 3.39195
  Sterimol/B4: 5.08614  Sterimol/L: 12.5958 
 
 Surface and Volume Properties
  Accessible surface: 404.661  Positive charged surface: 262.723  Negative charged surface: 141.938  Volume: 194.5
  Hydrophobic surface: 300.455  Hydrophilic surface: 104.206
 
 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


MMs00612894
CHEMBRIDGE-ZINC00432164