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ANALYTICONDISCOVERY-ZINC03841244

 MMsINC code: MMs00028052
Type: Neutral
Formula: C19H17F2N3O3S
SMILES:   s1cccc1CC(=O)NC1CC2N(CC1)C(=O)N(c1ccc(F)cc1F)C2=O
InChI:   InChI=1/C19H17F2N3O3S/c20-11-3-4-15(14(21)8-11)24-18(26)16-9-12(5-6-23(16)19(24)27)22-17(25)10-13-2-1-7-28-13/h1-4,7-8,12,16H,5-6,9-10H2,(H,22,25)/t12-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=70.5918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.425 g/mol  logS: -4.70331  SlogP: 2.68477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549962  Sterimol/B1: 3.47125  Sterimol/B2: 3.47585  Sterimol/B3: 4.29316
  Sterimol/B4: 4.60702  Sterimol/L: 20.3828 
 
 Surface and Volume Properties
  Accessible surface: 632.305  Positive charged surface: 326.477  Negative charged surface: 305.828  Volume: 341.75
  Hydrophobic surface: 537.275  Hydrophilic surface: 95.03
 
 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.