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CHEMDIV-ZINC04176421

 MMsINC code: MMs00930800
Type: Neutral
Formula: C20H18FN3O3S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)c1noc(c1)-c1ccc(F)cc1)C
InChI:   InChI=1/C20H18FN3O3S/c1-10-2-7-13-16(8-10)28-20(17(13)18(22)25)23-19(26)14-9-15(27-24-14)11-3-5-12(21)6-4-11/h3-6,9-10H,2,7-8H2,1H3,(H2,22,25)(H,23,26)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=87.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.446 g/mol  logS: -6.66546  SlogP: 4.01814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120842  Sterimol/B1: 2.35244  Sterimol/B2: 2.84496  Sterimol/B3: 3.2897
  Sterimol/B4: 7.57192  Sterimol/L: 21.1261 
 
 Surface and Volume Properties
  Accessible surface: 642.308  Positive charged surface: 365.816  Negative charged surface: 276.492  Volume: 350.75
  Hydrophobic surface: 459.933  Hydrophilic surface: 182.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.