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ASINEX-ZINC00295949

 MMsINC code: MMs00112107
Type: Neutral
Formula: C17H16N2OS
SMILES:   s1cc(nc1Nc1cc(O)ccc1)-c1ccc(cc1C)C
InChI:   InChI=1/C17H16N2OS/c1-11-6-7-15(12(2)8-11)16-10-21-17(19-16)18-13-4-3-5-14(20)9-13/h3-10,20H,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=76.1324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -5.45764  SlogP: 4.87614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614648  Sterimol/B1: 3.65242  Sterimol/B2: 3.86522  Sterimol/B3: 4.22127
  Sterimol/B4: 4.29216  Sterimol/L: 17.2919 
 
 Surface and Volume Properties
  Accessible surface: 547.286  Positive charged surface: 310.266  Negative charged surface: 237.02  Volume: 286.375
  Hydrophobic surface: 462.235  Hydrophilic surface: 85.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.