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CHEMDIV-ZINC00367202

 MMsINC code: MMs00849681
Type: Neutral
Formula: C17H13N2S2+
SMILES:   s1cccc1-c1[nH+]c([nH]c1-c1ccccc1)-c1sccc1
InChI:   InChI=1/C17H12N2S2/c1-2-6-12(7-3-1)15-16(13-8-4-10-20-13)19-17(18-15)14-9-5-11-21-14/h1-11H,(H,18,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.437 g/mol  logS: -6.68583  SlogP: 4.9528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548979  Sterimol/B1: 2.69384  Sterimol/B2: 3.0669  Sterimol/B3: 3.74297
  Sterimol/B4: 9.20304  Sterimol/L: 14.3807 
 
 Surface and Volume Properties
  Accessible surface: 534.423  Positive charged surface: 265.358  Negative charged surface: 269.064  Volume: 289.375
  Hydrophobic surface: 492.862  Hydrophilic surface: 41.561
 
 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


MMs00849682
CHEMDIV-ZINC00367202