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KEYORGANICS-ZINC01389911

 MMsINC code: MMs02098877
Type: Neutral
Formula: C19H15ClF3N3O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2c2onc(n2)-c2cc(ccc2)C(F)(F)F)cc1
InChI:   InChI=1/C19H15ClF3N3O3S/c20-14-6-8-15(9-7-14)30(27,28)26-10-2-5-16(26)18-24-17(25-29-18)12-3-1-4-13(11-12)19(21,22)23/h1,3-4,6-9,11,16H,2,5,10H2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=118.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.86 g/mol  logS: -7.20841  SlogP: 5.3416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737428  Sterimol/B1: 2.74433  Sterimol/B2: 3.57682  Sterimol/B3: 4.27472
  Sterimol/B4: 9.5496  Sterimol/L: 15.1688 
 
 Surface and Volume Properties
  Accessible surface: 625.4  Positive charged surface: 253.509  Negative charged surface: 371.891  Volume: 358.625
  Hydrophobic surface: 442.899  Hydrophilic surface: 182.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.