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IFLAB-ZINC04569504

 MMsINC code: MMs02059826
Type: Neutral
Formula: C16H19N3O4S3
SMILES:   s1cccc1CNC(=O)C(=O)NCC1N(S(=O)(=O)c2sccc2)CCC1
InChI:   InChI=1/C16H19N3O4S3/c20-15(16(21)18-11-13-5-2-8-24-13)17-10-12-4-1-7-19(12)26(22,23)14-6-3-9-25-14/h2-3,5-6,8-9,12H,1,4,7,10-11H2,(H,17,20)(H,18,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=57.9549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.543 g/mol  logS: -3.73554  SlogP: 1.6617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488732  Sterimol/B1: 3.61112  Sterimol/B2: 4.48017  Sterimol/B3: 4.59331
  Sterimol/B4: 5.53345  Sterimol/L: 20.2118 
 
 Surface and Volume Properties
  Accessible surface: 663.381  Positive charged surface: 340.477  Negative charged surface: 322.904  Volume: 350.875
  Hydrophobic surface: 508.504  Hydrophilic surface: 154.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.