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MAYBRIDGE-ZINC03129212

 MMsINC code: MMs02161114
Type: Neutral
Formula: C18H20N2O6S
SMILES:   s1c2cc(ccc2nc1NC=C(C(OCC)=O)C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C18H20N2O6S/c1-4-24-15(21)11-7-8-13-14(9-11)27-18(20-13)19-10-12(16(22)25-5-2)17(23)26-6-3/h7-10H,4-6H2,1-3H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=51.9525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.432 g/mol  logS: -4.93005  SlogP: 2.895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00599596  Sterimol/B1: 2.55921  Sterimol/B2: 2.57967  Sterimol/B3: 3.79973
  Sterimol/B4: 5.85031  Sterimol/L: 21.715 
 
 Surface and Volume Properties
  Accessible surface: 696.762  Positive charged surface: 442.004  Negative charged surface: 254.758  Volume: 352.375
  Hydrophobic surface: 490.022  Hydrophilic surface: 206.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.