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CHEMDIV-ZINC00151510

 MMsINC code: MMs00834941
Type: Tautomer
Formula: C17H14N2S
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1)C)C
InChI:   InChI=1/C17H14N2S/c1-11-3-6-13(7-4-11)14-10-19-15-8-5-12(2)9-16(15)20-17(19)18-14/h3-10H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.379 g/mol  logS: -6.25578  SlogP: 4.62074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00439732  Sterimol/B1: 2.18912  Sterimol/B2: 2.51228  Sterimol/B3: 3.25476
  Sterimol/B4: 5.36065  Sterimol/L: 17.4719 
 
 Surface and Volume Properties
  Accessible surface: 520.898  Positive charged surface: 265.076  Negative charged surface: 255.822  Volume: 273.375
  Hydrophobic surface: 477.389  Hydrophilic surface: 43.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00834940
CHEMDIV-ZINC00151510