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MDPI-ZINC04262731

 MMsINC code: MMs02184880
Type: Neutral
Formula: C14H12N2O2S
SMILES:   S1CC=NC1\N=C(/C)\C1=Cc2c(OC1=O)cccc2
InChI:   InChI=1/C14H12N2O2S/c1-9(16-14-15-6-7-19-14)11-8-10-4-2-3-5-12(10)18-13(11)17/h2-6,8,14H,7H2,1H3/b16-9-/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=70.8723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.328 g/mol  logS: -3.9186  SlogP: 2.5511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153413  Sterimol/B1: 2.00588  Sterimol/B2: 3.5478  Sterimol/B3: 4.61247
  Sterimol/B4: 7.30203  Sterimol/L: 13.7914 
 
 Surface and Volume Properties
  Accessible surface: 482.941  Positive charged surface: 285.068  Negative charged surface: 197.874  Volume: 248.125
  Hydrophobic surface: 343.896  Hydrophilic surface: 139.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02184881
MDPI-ZINC04262731