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ENAMINE-ZINC03348780

 MMsINC code: MMs01388158
Type: Neutral
Formula: C18H15N2S+
SMILES:   s1c(ccc1C)-c1[nH+]c(c2n1C=CC=C2)-c1ccccc1
InChI:   InChI=1/C18H14N2S/c1-13-10-11-16(21-13)18-19-17(14-7-3-2-4-8-14)15-9-5-6-12-20(15)18/h2-12H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.398 g/mol  logS: -5.92921  SlogP: 4.50362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567658  Sterimol/B1: 2.53517  Sterimol/B2: 3.56365  Sterimol/B3: 4.10001
  Sterimol/B4: 7.12416  Sterimol/L: 15.7686 
 
 Surface and Volume Properties
  Accessible surface: 538.485  Positive charged surface: 312.579  Negative charged surface: 225.906  Volume: 288.375
  Hydrophobic surface: 493.08  Hydrophilic surface: 45.405
 
 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


MMs01388159
ENAMINE-ZINC03348780