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CHEMDIV-ZINC06793577

 MMsINC code: MMs01024467
Type: Neutral
Formula: C18H19N3O4S2
SMILES:   S1c2c(NC(=O)C1C)cc(S(=O)(=O)CCC(=O)NCc1ncccc1)cc2
InChI:   InChI=1/C18H19N3O4S2/c1-12-18(23)21-15-10-14(5-6-16(15)26-12)27(24,25)9-7-17(22)20-11-13-4-2-3-8-19-13/h2-6,8,10,12H,7,9,11H2,1H3,(H,20,22)(H,21,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=63.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.499 g/mol  logS: -3.94228  SlogP: 2.2609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368341  Sterimol/B1: 2.69891  Sterimol/B2: 2.72092  Sterimol/B3: 5.25551
  Sterimol/B4: 6.32305  Sterimol/L: 21.6543 
 
 Surface and Volume Properties
  Accessible surface: 663.331  Positive charged surface: 388.695  Negative charged surface: 274.636  Volume: 353.375
  Hydrophobic surface: 426.62  Hydrophilic surface: 236.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.