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NIH-ZINC06545965

 MMsINC code: MMs02540043
Type: Ionized
Formula: C22H26FN4O3S+
SMILES:   s1cccc1C1NC(=O)NC(C[NH+]2CCN(CC2)c2ccc(F)cc2)=C1C(OCC)=O
InChI:   InChI=1/C22H25FN4O3S/c1-2-30-21(28)19-17(24-22(29)25-20(19)18-4-3-13-31-18)14-26-9-11-27(12-10-26)16-7-5-15(23)6-8-16/h3-8,13,20H,2,9-12,14H2,1H3,(H2,24,25,29)/p+1/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=52.0972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.539 g/mol  logS: -4.68315  SlogP: 1.5589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056608  Sterimol/B1: 2.55481  Sterimol/B2: 3.33929  Sterimol/B3: 3.98166
  Sterimol/B4: 9.50222  Sterimol/L: 19.8212 
 
 Surface and Volume Properties
  Accessible surface: 694.931  Positive charged surface: 453.15  Negative charged surface: 241.781  Volume: 413.75
  Hydrophobic surface: 543.372  Hydrophilic surface: 151.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs02540042
NIH-ZINC06545965