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CHEMDIV-ZINC00223877

 MMsINC code: MMs00844149
Type: Neutral
Formula: C13H17N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C13H17N3O4S2/c1-8(2)7-10(13(17)20-3)16-22(18,19)11-6-4-5-9-12(11)15-21-14-9/h4-6,8,10,16H,7H2,1-3H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=57.3313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.428 g/mol  logS: -3.7002  SlogP: 1.5573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288186  Sterimol/B1: 3.91022  Sterimol/B2: 3.95586  Sterimol/B3: 6.07282
  Sterimol/B4: 6.33372  Sterimol/L: 13.2005 
 
 Surface and Volume Properties
  Accessible surface: 512.043  Positive charged surface: 334.137  Negative charged surface: 177.905  Volume: 287.375
  Hydrophobic surface: 304.423  Hydrophilic surface: 207.62
 
 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.