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CHEMBLOCK-ZINC02319192

 MMsINC code: MMs00531146
Type: Neutral
Formula: C11H13N3O4S3
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(CCSC)C(O)=O
InChI:   InChI=1/C11H13N3O4S3/c1-19-6-5-8(11(15)16)14-21(17,18)9-4-2-3-7-10(9)13-20-12-7/h2-4,8,14H,5-6H2,1H3,(H,15,16)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=35.8834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.44 g/mol  logS: -2.9221  SlogP: 1.1759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809357  Sterimol/B1: 3.52859  Sterimol/B2: 3.98747  Sterimol/B3: 4.25695
  Sterimol/B4: 5.24716  Sterimol/L: 15.6247 
 
 Surface and Volume Properties
  Accessible surface: 504.059  Positive charged surface: 274.797  Negative charged surface: 229.263  Volume: 273.125
  Hydrophobic surface: 247.631  Hydrophilic surface: 256.428
 
 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


MMs00531147
CHEMBLOCK-ZINC02319192