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IFLAB-ZINC02699817

 MMsINC code: MMs01995890
Type: Ionized
Formula: C20H18N3O6S2-
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)/p-1

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Potential Energy
Epot(MMFF94)=29.3645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.511 g/mol  logS: -7.31777  SlogP: 1.92042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543542  Sterimol/B1: 2.25382  Sterimol/B2: 3.51522  Sterimol/B3: 5.4875
  Sterimol/B4: 9.7135  Sterimol/L: 20.9574 
 
 Surface and Volume Properties
  Accessible surface: 745.623  Positive charged surface: 399.241  Negative charged surface: 341.57  Volume: 392.625
  Hydrophobic surface: 425.345  Hydrophilic surface: 320.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs01995889
IFLAB-ZINC02699817