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CHEMBLOCK-ZINC02319193

 MMsINC code: MMs00531149
Type: Ionized
Formula: C11H12N3O4S3-
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)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=23.2084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.432 g/mol  logS: -3.18255  SlogP: -0.1588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123848  Sterimol/B1: 3.31046  Sterimol/B2: 4.20474  Sterimol/B3: 4.95841
  Sterimol/B4: 4.99531  Sterimol/L: 15.3332 
 
 Surface and Volume Properties
  Accessible surface: 518.887  Positive charged surface: 259.225  Negative charged surface: 259.662  Volume: 274.875
  Hydrophobic surface: 249.407  Hydrophilic surface: 269.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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MMs00531148
CHEMBLOCK-ZINC02319193