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KEYORGANICS-ZINC01392716

 MMsINC code: MMs02100855
Type: Neutral
Formula: C16H14N2S2
SMILES:   S(c1ccc(cc1)C)c1nc(SC)nc2c1cccc2
InChI:   InChI=1/C16H14N2S2/c1-11-7-9-12(10-8-11)20-15-13-5-3-4-6-14(13)17-16(18-15)19-2/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.434 g/mol  logS: -7.388  SlogP: 4.81132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132797  Sterimol/B1: 2.18978  Sterimol/B2: 4.06829  Sterimol/B3: 5.5841
  Sterimol/B4: 7.30255  Sterimol/L: 14.1244 
 
 Surface and Volume Properties
  Accessible surface: 527.426  Positive charged surface: 262.423  Negative charged surface: 261.705  Volume: 281.125
  Hydrophobic surface: 417.781  Hydrophilic surface: 109.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: no related molecules available.