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IFLAB-ZINC04393918

 MMsINC code: MMs02052044
Type: Neutral
Formula: C20H18N2O4S2
SMILES:   s1cc(nc1SCC(=O)NCc1ccc(cc1)C(O)=O)-c1ccc(OC)cc1
InChI:   InChI=1/C20H18N2O4S2/c1-26-16-8-6-14(7-9-16)17-11-27-20(22-17)28-12-18(23)21-10-13-2-4-15(5-3-13)19(24)25/h2-9,11H,10,12H2,1H3,(H,21,23)(H,24,25)

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Potential Energy
Epot(MMFF94)=77.5253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.506 g/mol  logS: -6.23308  SlogP: 4.1918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159705  Sterimol/B1: 3.22695  Sterimol/B2: 3.59886  Sterimol/B3: 3.73838
  Sterimol/B4: 5.30242  Sterimol/L: 24.6506 
 
 Surface and Volume Properties
  Accessible surface: 699.766  Positive charged surface: 395.415  Negative charged surface: 304.35  Volume: 369.75
  Hydrophobic surface: 483.827  Hydrophilic surface: 215.939
 
 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


MMs02052045
IFLAB-ZINC04393918