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MAYBRIDGE-ZINC00092191

 MMsINC code: MMs02130464
Type: Neutral
Formula: C13H13N2S+
SMILES:   s1cccc1-c1[nH+]c2c([nH]1)ccc(C)c2C
InChI:   InChI=1/C13H12N2S/c1-8-5-6-10-12(9(8)2)15-13(14-10)11-4-3-7-16-11/h3-7H,1-2H3,(H,14,15)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.327 g/mol  logS: -4.72279  SlogP: 3.32734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00971254  Sterimol/B1: 2.37941  Sterimol/B2: 2.37981  Sterimol/B3: 3.8995
  Sterimol/B4: 5.03914  Sterimol/L: 14.51 
 
 Surface and Volume Properties
  Accessible surface: 441.856  Positive charged surface: 245.221  Negative charged surface: 196.635  Volume: 223.5
  Hydrophobic surface: 386.236  Hydrophilic surface: 55.62
 
 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


MMs02130465
MAYBRIDGE-ZINC00092191