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ENAMINE-ZINC03182250

 MMsINC code: MMs01298052
Type: Neutral
Formula: C17H14N3S2+
SMILES:   s1cc(nc1-c1ccccc1)CSc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C17H13N3S2/c1-2-6-12(7-3-1)16-18-13(10-21-16)11-22-17-19-14-8-4-5-9-15(14)20-17/h1-10H,11H2,(H,19,20)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.452 g/mol  logS: -6.87944  SlogP: 4.6642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101644  Sterimol/B1: 2.53934  Sterimol/B2: 2.9971  Sterimol/B3: 3.37025
  Sterimol/B4: 7.13726  Sterimol/L: 18.631 
 
 Surface and Volume Properties
  Accessible surface: 586.174  Positive charged surface: 319.675  Negative charged surface: 266.499  Volume: 301.375
  Hydrophobic surface: 459.833  Hydrophilic surface: 126.341
 
 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


MMs01298053
ENAMINE-ZINC03182250