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ASINEX-ZINC02608246

 MMsINC code: MMs00275787
Type: Neutral
Formula: C16H14N3S2+
SMILES:   s1c2c(nc1SCc1[nH+]c3n(c1)C(=CC=C3)C)cccc2
InChI:   InChI=1/C16H13N3S2/c1-11-5-4-8-15-17-12(9-19(11)15)10-20-16-18-13-6-2-3-7-14(13)21-16/h2-9H,10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.441 g/mol  logS: -5.12656  SlogP: 4.3582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386807  Sterimol/B1: 2.03748  Sterimol/B2: 4.01734  Sterimol/B3: 4.0183
  Sterimol/B4: 6.82749  Sterimol/L: 18.0675 
 
 Surface and Volume Properties
  Accessible surface: 563.252  Positive charged surface: 325.591  Negative charged surface: 237.661  Volume: 288.875
  Hydrophobic surface: 446.574  Hydrophilic surface: 116.678
 
 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


MMs00275788
ASINEX-ZINC02608246