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ENAMINE-ZINC03535597

 MMsINC code: MMs01495974
Type: Neutral
Formula: C19H18F2N4O3S
SMILES:   S(Cc1cc(ccc1OC)C(=O)C)c1nnc(n1N)-c1ccc(OC(F)F)cc1
InChI:   InChI=1/C19H18F2N4O3S/c1-11(26)13-5-8-16(27-2)14(9-13)10-29-19-24-23-17(25(19)22)12-3-6-15(7-4-12)28-18(20)21/h3-9,18H,10,22H2,1-2H3

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Potential Energy
Epot(MMFF94)=114.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.44 g/mol  logS: -6.53691  SlogP: 4.4501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405546  Sterimol/B1: 2.60183  Sterimol/B2: 3.43234  Sterimol/B3: 4.00976
  Sterimol/B4: 8.39701  Sterimol/L: 21.1775 
 
 Surface and Volume Properties
  Accessible surface: 677.975  Positive charged surface: 381.374  Negative charged surface: 296.601  Volume: 360.25
  Hydrophobic surface: 421.408  Hydrophilic surface: 256.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.