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ANALYTICONDISCOVERY-ZINC05392787

 MMsINC code: MMs00035557
Type: Neutral
Formula: C26H23FN4O5S2
SMILES:   S(=O)(=O)(N1CC2CC(C1)CN1C2=CC=C(NS(=O)(=O)c2cc(F)ccc2)C1=O)c
1c2ncccc2ccc1
InChI:   InChI=1/C26H23FN4O5S2/c27-20-6-2-7-21(13-20)37(33,34)29-22-9-10-23-19-12-17(15-31(23)26(22)32)14-30(16-19)38(35,36)24-8-1-4-18-5-3-11-28-25(18)24/h1-11,13,17,19,29H,12,14-16H2/t17-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=111.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.623 g/mol  logS: -5.5047  SlogP: 2.6028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144754  Sterimol/B1: 2.66414  Sterimol/B2: 3.40589  Sterimol/B3: 5.11413
  Sterimol/B4: 9.46586  Sterimol/L: 17.0085 
 
 Surface and Volume Properties
  Accessible surface: 711.469  Positive charged surface: 404.099  Negative charged surface: 302.895  Volume: 457.875
  Hydrophobic surface: 566.534  Hydrophilic surface: 144.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.