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ENAMINE-ZINC06087583

 MMsINC code: MMs01655823
Type: Neutral
Formula: C21H22FN3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NC1CCCCC1C)C2=O)-c1ccc(F)cc1
InChI:   InChI=1/C21H22FN3O2S/c1-13-4-2-3-5-17(13)24-18(26)10-25-12-23-20-19(21(25)27)16(11-28-20)14-6-8-15(22)9-7-14/h6-9,11-13,17H,2-5,10H2,1H3,(H,24,26)/t13-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=57.1044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.49 g/mol  logS: -6.51359  SlogP: 4.3647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673693  Sterimol/B1: 3.03018  Sterimol/B2: 3.61415  Sterimol/B3: 3.65404
  Sterimol/B4: 8.61196  Sterimol/L: 15.8545 
 
 Surface and Volume Properties
  Accessible surface: 643.2  Positive charged surface: 380.599  Negative charged surface: 262.601  Volume: 366.75
  Hydrophobic surface: 543.076  Hydrophilic surface: 100.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.