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KEYORGANICS-ZINC01390126

 MMsINC code: MMs02099069
Type: Neutral
Formula: C18H16N3S+
SMILES:   s1c(-c2[nH+]c3n(c2)C=CC(=C3)C)c(nc1-c1ccccc1)C
InChI:   InChI=1/C18H15N3S/c1-12-8-9-21-11-15(20-16(21)10-12)17-13(2)19-18(22-17)14-6-4-3-5-7-14/h3-11H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.413 g/mol  logS: -5.15439  SlogP: 4.28872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158129  Sterimol/B1: 2.18157  Sterimol/B2: 3.29409  Sterimol/B3: 4.55113
  Sterimol/B4: 4.74643  Sterimol/L: 18.5869 
 
 Surface and Volume Properties
  Accessible surface: 568.262  Positive charged surface: 360.585  Negative charged surface: 207.677  Volume: 300.625
  Hydrophobic surface: 490.426  Hydrophilic surface: 77.836
 
 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


MMs02099070
KEYORGANICS-ZINC01390126