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ASINEX-ZINC00626817

 MMsINC code: MMs00142871
Type: Neutral
Formula: C18H17N3O5S
SMILES:   S(=O)(=O)(N)c1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CC
InChI:   InChI=1/C18H17N3O5S/c1-2-21-13-9-5-3-7-11(13)16(22)15(18(21)24)17(23)20-12-8-4-6-10-14(12)27(19,25)26/h3-10,22H,2H2,1H3,(H,20,23)(H2,19,25,26)

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Potential Energy
Epot(MMFF94)=71.3844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.416 g/mol  logS: -4.34312  SlogP: 1.6083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030163  Sterimol/B1: 2.10916  Sterimol/B2: 2.20968  Sterimol/B3: 4.24039
  Sterimol/B4: 8.07297  Sterimol/L: 15.7626 
 
 Surface and Volume Properties
  Accessible surface: 575.005  Positive charged surface: 310.695  Negative charged surface: 264.31  Volume: 330.25
  Hydrophobic surface: 380.823  Hydrophilic surface: 194.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00142872
ASINEX-ZINC00626817