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ASINEX-ZINC00086206

 MMsINC code: MMs00072394
Type: Neutral
Formula: C18H16N2O2S
SMILES:   S1\C(=C/c2c3c(ccc2)cccc3)\C(=O)N=C1N1CCOCC1
InChI:   InChI=1/C18H16N2O2S/c21-17-16(23-18(19-17)20-8-10-22-11-9-20)12-14-6-3-5-13-4-1-2-7-15(13)14/h1-7,12H,8-11H2/b16-12-

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Potential Energy
Epot(MMFF94)=110.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.404 g/mol  logS: -5.2488  SlogP: 3.1423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328067  Sterimol/B1: 2.69546  Sterimol/B2: 3.66186  Sterimol/B3: 4.91479
  Sterimol/B4: 4.95816  Sterimol/L: 17.1523 
 
 Surface and Volume Properties
  Accessible surface: 552.594  Positive charged surface: 342.959  Negative charged surface: 199.583  Volume: 300
  Hydrophobic surface: 436.731  Hydrophilic surface: 115.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.