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IFLAB-ZINC01133596

 MMsINC code: MMs01983437
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1c2c(nc1NC(=O)C1N(S(=O)(=O)c3ccc(cc3)C)CCC1)cccc2
InChI:   InChI=1/C19H19N3O3S2/c1-13-8-10-14(11-9-13)27(24,25)22-12-4-6-16(22)18(23)21-19-20-15-5-2-3-7-17(15)26-19/h2-3,5,7-11,16H,4,6,12H2,1H3,(H,20,21,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=72.9294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -5.60802  SlogP: 3.39652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745023  Sterimol/B1: 2.31691  Sterimol/B2: 2.95846  Sterimol/B3: 5.50641
  Sterimol/B4: 8.17284  Sterimol/L: 19.1397 
 
 Surface and Volume Properties
  Accessible surface: 641.414  Positive charged surface: 362.765  Negative charged surface: 278.649  Volume: 353.875
  Hydrophobic surface: 530.909  Hydrophilic surface: 110.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.