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CHEMBRIDGE-ZINC01211079

 MMsINC code: MMs00688485
Type: Ionized
Formula: C17H12NO3S2-
SMILES:   S1\C(=C\c2c3c(ccc2)cccc3)\C(=O)N(C(C(=O)[O-])C)C1=S
InChI:   InChI=1/C17H13NO3S2/c1-10(16(20)21)18-15(19)14(23-17(18)22)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-10H,1H3,(H,20,21)/p-1/b14-9-/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=61.5905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -6.69933  SlogP: 2.1794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547894  Sterimol/B1: 3.58221  Sterimol/B2: 4.08904  Sterimol/B3: 4.6807
  Sterimol/B4: 6.58846  Sterimol/L: 15.8919 
 
 Surface and Volume Properties
  Accessible surface: 552.105  Positive charged surface: 232.666  Negative charged surface: 309.552  Volume: 301.25
  Hydrophobic surface: 335.219  Hydrophilic surface: 216.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00688484
CHEMBRIDGE-ZINC01211079