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CHEMDIV-ZINC06793731

 MMsINC code: MMs01024531
Type: Neutral
Formula: C18H23FN4O4S
SMILES:   S(=O)(=O)(NCCN1CCN(CC1)c1ccccc1F)c1cc([nH]c1)C(OC)=O
InChI:   InChI=1/C18H23FN4O4S/c1-27-18(24)16-12-14(13-20-16)28(25,26)21-6-7-22-8-10-23(11-9-22)17-5-3-2-4-15(17)19/h2-5,12-13,20-21H,6-11H2,1H3

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Potential Energy
Epot(MMFF94)=131.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -2.26419  SlogP: 1.0409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538471  Sterimol/B1: 2.50273  Sterimol/B2: 3.51847  Sterimol/B3: 4.6889
  Sterimol/B4: 8.63297  Sterimol/L: 20.2563 
 
 Surface and Volume Properties
  Accessible surface: 683.182  Positive charged surface: 445.75  Negative charged surface: 237.432  Volume: 363.625
  Hydrophobic surface: 491.855  Hydrophilic surface: 191.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01024532
CHEMDIV-ZINC06793731