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CHEMBLOCK-ZINC00034475

 MMsINC code: MMs00486730
Type: Neutral
Formula: C11H13N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C11H13N3O4S2/c1-6(2)9(11(15)16)14-20(17,18)8-5-3-4-7-10(8)13-19-12-7/h3-6,9,14H,1-2H3,(H,15,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=44.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.374 g/mol  logS: -2.4592  SlogP: 1.0788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137382  Sterimol/B1: 2.22041  Sterimol/B2: 4.16972  Sterimol/B3: 5.35418
  Sterimol/B4: 5.84025  Sterimol/L: 12.4511 
 
 Surface and Volume Properties
  Accessible surface: 451.834  Positive charged surface: 258.402  Negative charged surface: 193.432  Volume: 250.875
  Hydrophobic surface: 212.285  Hydrophilic surface: 239.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00486731
CHEMBLOCK-ZINC00034475