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OTAVA-ZINC02887706

 MMsINC code: MMs02580686
Type: Neutral
Formula: C22H24FN3OS
SMILES:   s1c(cnc1NC(=O)CNc1ccc(cc1)CCCC)Cc1ccccc1F
InChI:   InChI=1/C22H24FN3OS/c1-2-3-6-16-9-11-18(12-10-16)24-15-21(27)26-22-25-14-19(28-22)13-17-7-4-5-8-20(17)23/h4-5,7-12,14,24H,2-3,6,13,15H2,1H3,(H,25,26,27)

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Potential Energy
Epot(MMFF94)=78.6843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.518 g/mol  logS: -6.91955  SlogP: 5.26614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298012  Sterimol/B1: 3.01522  Sterimol/B2: 3.25668  Sterimol/B3: 4.82231
  Sterimol/B4: 5.11172  Sterimol/L: 23.8395 
 
 Surface and Volume Properties
  Accessible surface: 716.51  Positive charged surface: 453.214  Negative charged surface: 263.296  Volume: 383
  Hydrophobic surface: 606.325  Hydrophilic surface: 110.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.