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CHEMBLOCK-ZINC00117118

 MMsINC code: MMs00499995
Type: Neutral
Formula: C12H11N2S2+
SMILES:   s1cccc1CSc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C12H10N2S2/c1-2-6-11-10(5-1)13-12(14-11)16-8-9-4-3-7-15-9/h1-7H,8H2,(H,13,14)/p+1

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Potential Energy
Epot(MMFF94)=5.32519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.366 g/mol  logS: -4.9779  SlogP: 3.6022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184873  Sterimol/B1: 2.11302  Sterimol/B2: 3.30025  Sterimol/B3: 3.88037
  Sterimol/B4: 4.73067  Sterimol/L: 15.3129 
 
 Surface and Volume Properties
  Accessible surface: 466.279  Positive charged surface: 248.286  Negative charged surface: 217.993  Volume: 227.125
  Hydrophobic surface: 357.729  Hydrophilic surface: 108.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs00499996
CHEMBLOCK-ZINC00117118