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ENAMINE-ZINC04602212

 MMsINC code: MMs01550565
Type: Neutral
Formula: C18H21FN4O3S
SMILES:   S(C(C(=O)NC(=O)NC1CCCCC1)C)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C18H21FN4O3S/c1-11(15(24)21-17(25)20-14-5-3-2-4-6-14)27-18-23-22-16(26-18)12-7-9-13(19)10-8-12/h7-11,14H,2-6H2,1H3,(H2,20,21,24,25)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=41.0241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -7.46948  SlogP: 3.5148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021167  Sterimol/B1: 2.26196  Sterimol/B2: 2.55156  Sterimol/B3: 4.56554
  Sterimol/B4: 5.45278  Sterimol/L: 23.1533 
 
 Surface and Volume Properties
  Accessible surface: 661.077  Positive charged surface: 394.074  Negative charged surface: 267.003  Volume: 349.5
  Hydrophobic surface: 461.94  Hydrophilic surface: 199.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.