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ASINEX-ZINC00060554

 MMsINC code: MMs00066894
Type: Neutral
Formula: C14H12N2O3S
SMILES:   S1(=O)(=O)N=C(Nc2cc(OC)ccc2)c2c1cccc2
InChI:   InChI=1/C14H12N2O3S/c1-19-11-6-4-5-10(9-11)15-14-12-7-2-3-8-13(12)20(17,18)16-14/h2-9H,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=68.7899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.327 g/mol  logS: -3.90147  SlogP: 2.2562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030523  Sterimol/B1: 2.12856  Sterimol/B2: 3.3988  Sterimol/B3: 4.41501
  Sterimol/B4: 6.01909  Sterimol/L: 14.9602 
 
 Surface and Volume Properties
  Accessible surface: 492.97  Positive charged surface: 265.779  Negative charged surface: 227.191  Volume: 248.375
  Hydrophobic surface: 377.092  Hydrophilic surface: 115.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.