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CHEMDIV-ZINC00223875

 MMsINC code: MMs00844148
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-/m0/s1

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Potential Energy
Epot(MMFF94)=53.6403 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: 0.11668  Sterimol/B1: 3.2202  Sterimol/B2: 3.44321  Sterimol/B3: 4.78445
  Sterimol/B4: 7.61649  Sterimol/L: 13.9418 
 
 Surface and Volume Properties
  Accessible surface: 506.787  Positive charged surface: 324.357  Negative charged surface: 182.43  Volume: 289.375
  Hydrophobic surface: 310.828  Hydrophilic surface: 195.959
 
 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.