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KEYORGANICS-ZINC01392364

 MMsINC code: MMs02100625
Type: Neutral
Formula: C16H13N3OS
SMILES:   s1c(cnc1-c1ccccc1)-c1nn(cc1)C(=O)C1CC1
InChI:   InChI=1/C16H13N3OS/c20-16(12-6-7-12)19-9-8-13(18-19)14-10-17-15(21-14)11-4-2-1-3-5-11/h1-5,8-10,12H,6-7H2

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Potential Energy
Epot(MMFF94)=80.3142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.366 g/mol  logS: -4.33037  SlogP: 3.7238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00971895  Sterimol/B1: 2.74649  Sterimol/B2: 2.83975  Sterimol/B3: 3.61056
  Sterimol/B4: 5.01318  Sterimol/L: 17.8879 
 
 Surface and Volume Properties
  Accessible surface: 548.301  Positive charged surface: 299.446  Negative charged surface: 248.855  Volume: 279.625
  Hydrophobic surface: 415.62  Hydrophilic surface: 132.681
 
 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.