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CHEMDIV-ZINC06800373

 MMsINC code: MMs01028889
Type: Neutral
Formula: C13H17N3O5S
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)NC(COC)C)c1occc1
InChI:   InChI=1/C13H17N3O5S/c1-9(8-20-3)14-13(17)11-7-10(12-5-4-6-21-12)15-22(18,19)16(11)2/h4-7,9H,8H2,1-3H3,(H,14,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=26.7032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.361 g/mol  logS: -2.89472  SlogP: 0.2939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735391  Sterimol/B1: 2.04323  Sterimol/B2: 4.91036  Sterimol/B3: 5.50375
  Sterimol/B4: 7.0801  Sterimol/L: 13.4633 
 
 Surface and Volume Properties
  Accessible surface: 560.331  Positive charged surface: 355.995  Negative charged surface: 204.336  Volume: 286.125
  Hydrophobic surface: 412.977  Hydrophilic surface: 147.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.