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ANALYTICONDISCOVERY-ZINC05412659

 MMsINC code: MMs00036557
Type: Neutral
Formula: C17H22FN3O6S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(C(OC)=O)C)C(=O)c1cc(F)ccc1)C
InChI:   InChI=1/C17H22FN3O6S/c1-11(17(24)27-2)19-15(22)14-10-20(7-8-21(14)28(3,25)26)16(23)12-5-4-6-13(18)9-12/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,19,22)/t11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.442 g/mol  logS: -2.66083  SlogP: -0.4106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149241  Sterimol/B1: 2.30862  Sterimol/B2: 5.33329  Sterimol/B3: 5.38843
  Sterimol/B4: 7.68966  Sterimol/L: 15.3941 
 
 Surface and Volume Properties
  Accessible surface: 631.57  Positive charged surface: 393.656  Negative charged surface: 237.914  Volume: 351.625
  Hydrophobic surface: 476.333  Hydrophilic surface: 155.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.