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IFLAB-ZINC04359619

 MMsINC code: MMs02047547
Type: Neutral
Formula: C18H21FN4O3S
SMILES:   s1c2cc(F)ccc2nc1N(C(=O)CN1C(=O)CCC1=O)CCCN(C)C
InChI:   InChI=1/C18H21FN4O3S/c1-21(2)8-3-9-22(17(26)11-23-15(24)6-7-16(23)25)18-20-13-5-4-12(19)10-14(13)27-18/h4-5,10H,3,6-9,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=42.3347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -3.52904  SlogP: 1.8691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949205  Sterimol/B1: 2.15649  Sterimol/B2: 3.67077  Sterimol/B3: 4.02318
  Sterimol/B4: 12.0231  Sterimol/L: 15.7433 
 
 Surface and Volume Properties
  Accessible surface: 642.74  Positive charged surface: 418.138  Negative charged surface: 224.602  Volume: 351.5
  Hydrophobic surface: 512.851  Hydrophilic surface: 129.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02047548
IFLAB-ZINC04359619