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COMGENEX-ZINC04407347

 MMsINC code: MMs01136737
Type: Neutral
Formula: C19H26FN5O3S
SMILES:   s1cc(nc1CN(CCOC)C(=O)Nc1ccccc1F)C(=O)NCCN(C)C
InChI:   InChI=1/C19H26FN5O3S/c1-24(2)9-8-21-18(26)16-13-29-17(22-16)12-25(10-11-28-3)19(27)23-15-7-5-4-6-14(15)20/h4-7,13H,8-12H2,1-3H3,(H,21,26)(H,23,27)

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Potential Energy
Epot(MMFF94)=73.5097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -2.42611  SlogP: 2.5205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757445  Sterimol/B1: 3.35857  Sterimol/B2: 4.82883  Sterimol/B3: 6.5684
  Sterimol/B4: 7.36935  Sterimol/L: 17.9543 
 
 Surface and Volume Properties
  Accessible surface: 733.682  Positive charged surface: 533.69  Negative charged surface: 199.992  Volume: 392.625
  Hydrophobic surface: 655.312  Hydrophilic surface: 78.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01136738
COMGENEX-ZINC04407347