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CHEMDIV-ZINC00107854

 MMsINC code: MMs00833096
Type: Neutral
Formula: C16H14FN3S
SMILES:   s1c2CCCCc2c2c1ncnc2Nc1cc(F)ccc1
InChI:   InChI=1/C16H14FN3S/c17-10-4-3-5-11(8-10)20-15-14-12-6-1-2-7-13(12)21-16(14)19-9-18-15/h3-5,8-9H,1-2,6-7H2,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=64.3571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.373 g/mol  logS: -5.86804  SlogP: 4.45274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392628  Sterimol/B1: 2.31081  Sterimol/B2: 2.47441  Sterimol/B3: 3.58315
  Sterimol/B4: 7.46331  Sterimol/L: 14.2914 
 
 Surface and Volume Properties
  Accessible surface: 498.629  Positive charged surface: 298.834  Negative charged surface: 194.517  Volume: 270.625
  Hydrophobic surface: 431.218  Hydrophilic surface: 67.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.