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CHEMDIV-ZINC06800372

 MMsINC code: MMs01028888
Type: Neutral
Formula: C13H17N3O4S
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)NC(C)(C)C)c1occc1
InChI:   InChI=1/C13H17N3O4S/c1-13(2,3)14-12(17)10-8-9(11-6-5-7-20-11)15-21(18,19)16(10)4/h5-8H,1-4H3,(H,14,17)

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Potential Energy
Epot(MMFF94)=30.9854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.362 g/mol  logS: -3.4065  SlogP: 1.0575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783037  Sterimol/B1: 2.30635  Sterimol/B2: 4.93214  Sterimol/B3: 5.22615
  Sterimol/B4: 6.14634  Sterimol/L: 14.1675 
 
 Surface and Volume Properties
  Accessible surface: 527.145  Positive charged surface: 295.314  Negative charged surface: 231.832  Volume: 274.375
  Hydrophobic surface: 357.286  Hydrophilic surface: 169.859
 
 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.