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CHEMBLOCK-ZINC04727812

 MMsINC code: MMs00574813
Type: Neutral
Formula: C15H13NO5S
SMILES:   S(=O)(=O)(N1C(CCC1=O)C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C15H13NO5S/c17-14-8-7-13(15(18)19)16(14)22(20,21)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H,18,19)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=38.7838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.337 g/mol  logS: -3.81032  SlogP: 1.6041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116197  Sterimol/B1: 3.0778  Sterimol/B2: 4.52461  Sterimol/B3: 4.86642
  Sterimol/B4: 4.98546  Sterimol/L: 13.9014 
 
 Surface and Volume Properties
  Accessible surface: 502.088  Positive charged surface: 251.909  Negative charged surface: 239.056  Volume: 266.75
  Hydrophobic surface: 346.168  Hydrophilic surface: 155.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00574814
CHEMBLOCK-ZINC04727812