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OTAVA-ZINC05372827

 MMsINC code: MMs02593485
Type: Neutral
Formula: C16H14N4O2S
SMILES:   S1\C(=C/c2[nH]ccc2)\C(=O)N=C1Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C16H14N4O2S/c1-10(21)18-11-4-6-12(7-5-11)19-16-20-15(22)14(23-16)9-13-3-2-8-17-13/h2-9,17H,1H3,(H,18,21)(H,19,20,22)/b14-9+

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Potential Energy
Epot(MMFF94)=79.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.38 g/mol  logS: -3.81488  SlogP: 3.0555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261929  Sterimol/B1: 2.44566  Sterimol/B2: 2.91286  Sterimol/B3: 3.2861
  Sterimol/B4: 7.02168  Sterimol/L: 18.0939 
 
 Surface and Volume Properties
  Accessible surface: 570.693  Positive charged surface: 304.232  Negative charged surface: 266.461  Volume: 291.25
  Hydrophobic surface: 371.848  Hydrophilic surface: 198.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.