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ENAMINE-ZINC04932656

 MMsINC code: MMs01566261
Type: Neutral
Formula: C17H11N3OS
SMILES:   s1c2cc(N\N=C/3\c4c(C=CC\3=O)cccc4)ccc2nc1
InChI:   InChI=1/C17H11N3OS/c21-15-8-5-11-3-1-2-4-13(11)17(15)20-19-12-6-7-14-16(9-12)22-10-18-14/h1-10,19H/b20-17-

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Potential Energy
Epot(MMFF94)=86.8474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.361 g/mol  logS: -4.95039  SlogP: 3.7084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00133408  Sterimol/B1: 2.31906  Sterimol/B2: 2.37099  Sterimol/B3: 3.15162
  Sterimol/B4: 6.97338  Sterimol/L: 16.8895 
 
 Surface and Volume Properties
  Accessible surface: 518.418  Positive charged surface: 265.094  Negative charged surface: 253.324  Volume: 273.5
  Hydrophobic surface: 412.829  Hydrophilic surface: 105.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.