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ASINEX-ZINC00098030

 MMsINC code: MMs00074359
Type: Neutral
Formula: C15H12N2OS2
SMILES:   s1cccc1-c1nc(sc1)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C15H12N2OS2/c1-10(18)11-4-2-5-12(8-11)16-15-17-13(9-20-15)14-6-3-7-19-14/h2-9H,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=67.5531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.406 g/mol  logS: -4.80657  SlogP: 4.8178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182763  Sterimol/B1: 2.27311  Sterimol/B2: 2.5292  Sterimol/B3: 3.36571
  Sterimol/B4: 6.61925  Sterimol/L: 16.6653 
 
 Surface and Volume Properties
  Accessible surface: 522.6  Positive charged surface: 255.313  Negative charged surface: 267.287  Volume: 271.125
  Hydrophobic surface: 433.69  Hydrophilic surface: 88.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.