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ENAMINE-ZINC05263302

 MMsINC code: MMs01604636
Type: Neutral
Formula: C17H14N3S+
SMILES:   S(CC#N)c1[nH+]cc(n1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C17H13N3S/c18-11-12-21-17-19-13-16(14-7-3-1-4-8-14)20(17)15-9-5-2-6-10-15/h1-10,13H,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.386 g/mol  logS: -6.07827  SlogP: 3.57408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157572  Sterimol/B1: 3.20837  Sterimol/B2: 3.8053  Sterimol/B3: 5.14421
  Sterimol/B4: 5.94029  Sterimol/L: 15.2158 
 
 Surface and Volume Properties
  Accessible surface: 526.454  Positive charged surface: 314.899  Negative charged surface: 211.555  Volume: 288.375
  Hydrophobic surface: 359.075  Hydrophilic surface: 167.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01604637
ENAMINE-ZINC05263302