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OTAVA-ZINC05372865

 MMsINC code: MMs02593496
Type: Neutral
Formula: C17H16N4O2S
SMILES:   S1\C(=C/c2n(ccc2)C)\C(=O)N=C1Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C17H16N4O2S/c1-11(22)18-12-5-7-13(8-6-12)19-17-20-16(23)15(24-17)10-14-4-3-9-21(14)2/h3-10H,1-2H3,(H,18,22)(H,19,20,23)/b15-10+

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Potential Energy
Epot(MMFF94)=88.5725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.407 g/mol  logS: -3.70889  SlogP: 3.4251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308145  Sterimol/B1: 2.84193  Sterimol/B2: 3.21818  Sterimol/B3: 4.07366
  Sterimol/B4: 6.57818  Sterimol/L: 18.5863 
 
 Surface and Volume Properties
  Accessible surface: 597.888  Positive charged surface: 341.653  Negative charged surface: 256.235  Volume: 311.25
  Hydrophobic surface: 421.673  Hydrophilic surface: 176.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.