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ENAMINE-ZINC03337682

 MMsINC code: MMs01380943
Type: Neutral
Formula: C21H23FN4OS
SMILES:   s1c2CCCc2c2c1nc(nc2Nc1cc(F)ccc1C)CN1CCOCC1
InChI:   InChI=1/C21H23FN4OS/c1-13-5-6-14(22)11-16(13)23-20-19-15-3-2-4-17(15)28-21(19)25-18(24-20)12-26-7-9-27-10-8-26/h5-6,11H,2-4,7-10,12H2,1H3,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=128.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -5.50804  SlogP: 4.46966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122496  Sterimol/B1: 2.91597  Sterimol/B2: 3.8355  Sterimol/B3: 5.09748
  Sterimol/B4: 9.38458  Sterimol/L: 15.7711 
 
 Surface and Volume Properties
  Accessible surface: 636.964  Positive charged surface: 431.646  Negative charged surface: 200.03  Volume: 370.25
  Hydrophobic surface: 579.994  Hydrophilic surface: 56.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01380944
ENAMINE-ZINC03337682