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IFLAB-ZINC02699817

 MMsINC code: MMs01995889
Type: Neutral
Formula: C20H19N3O6S2
SMILES:   s1c2nc(SCC(=O)NCc3ccc(cc3)C(OCC)=O)nc(O)c2c(C)c1C(O)=O
InChI:   InChI=1/C20H19N3O6S2/c1-3-29-19(28)12-6-4-11(5-7-12)8-21-13(24)9-30-20-22-16(25)14-10(2)15(18(26)27)31-17(14)23-20/h4-7H,3,8-9H2,1-2H3,(H,21,24)(H,26,27)(H,22,23,25)

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Potential Energy
Epot(MMFF94)=66.1874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.519 g/mol  logS: -7.05732  SlogP: 3.25512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224255  Sterimol/B1: 2.1138  Sterimol/B2: 2.40987  Sterimol/B3: 5.1733
  Sterimol/B4: 8.15376  Sterimol/L: 24.5145 
 
 Surface and Volume Properties
  Accessible surface: 755.823  Positive charged surface: 429.89  Negative charged surface: 320.543  Volume: 391.25
  Hydrophobic surface: 420.501  Hydrophilic surface: 335.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs01995890
IFLAB-ZINC02699817