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ENAMINE-ZINC00041725

 MMsINC code: MMs01222358
Type: Neutral
Formula: C15H12N3S2+
SMILES:   s1c2c(nc1CSc1[nH+]c3c([nH]1)cccc3)cccc2
InChI:   InChI=1/C15H11N3S2/c1-2-6-11-10(5-1)17-15(18-11)19-9-14-16-12-7-3-4-8-13(12)20-14/h1-8H,9H2,(H,17,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.414 g/mol  logS: -5.68816  SlogP: 4.1504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101645  Sterimol/B1: 2.097  Sterimol/B2: 3.2764  Sterimol/B3: 3.82509
  Sterimol/B4: 4.75273  Sterimol/L: 17.8581 
 
 Surface and Volume Properties
  Accessible surface: 538.701  Positive charged surface: 292.08  Negative charged surface: 246.621  Volume: 270.75
  Hydrophobic surface: 403.509  Hydrophilic surface: 135.192
 
 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


MMs01222359
ENAMINE-ZINC00041725