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ANALYTICONDISCOVERY-ZINC05414292

 MMsINC code: MMs00036939
Type: Neutral
Formula: C19H22FN3O2S
SMILES:   s1ccnc1NC(=O)CC1CCN(CC1CC)C(=O)c1ccc(F)cc1
InChI:   InChI=1/C19H22FN3O2S/c1-2-13-12-23(18(25)14-3-5-16(20)6-4-14)9-7-15(13)11-17(24)22-19-21-8-10-26-19/h3-6,8,10,13,15H,2,7,9,11-12H2,1H3,(H,21,22,24)/t13-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=88.0938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.468 g/mol  logS: -4.41542  SlogP: 3.7993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907654  Sterimol/B1: 2.35948  Sterimol/B2: 3.03527  Sterimol/B3: 4.92315
  Sterimol/B4: 9.55833  Sterimol/L: 16.7137 
 
 Surface and Volume Properties
  Accessible surface: 609.738  Positive charged surface: 375.994  Negative charged surface: 233.743  Volume: 345.875
  Hydrophobic surface: 495.133  Hydrophilic surface: 114.605
 
 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.