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CHEMBRIDGE-ZINC00572386

 MMsINC code: MMs00632570
Type: Neutral
Formula: C16H19N2S+
SMILES:   s1cccc1-c1[nH+]c2c(n1CCC(C)C)cccc2
InChI:   InChI=1/C16H18N2S/c1-12(2)9-10-18-14-7-4-3-6-13(14)17-16(18)15-8-5-11-19-15/h3-8,11-12H,9-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.408 g/mol  logS: -5.54183  SlogP: 4.4964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863008  Sterimol/B1: 2.58351  Sterimol/B2: 3.95071  Sterimol/B3: 4.56842
  Sterimol/B4: 7.59668  Sterimol/L: 13.0641 
 
 Surface and Volume Properties
  Accessible surface: 513.024  Positive charged surface: 319.803  Negative charged surface: 193.22  Volume: 279.75
  Hydrophobic surface: 431.454  Hydrophilic surface: 81.57
 
 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


MMs00632571
CHEMBRIDGE-ZINC00572386