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ENAMINE-ZINC05215991

 MMsINC code: MMs01600159
Type: Neutral
Formula: C13H9NO4S2
SMILES:   s1cccc1C(=O)CN1S(=O)(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C13H9NO4S2/c15-10(11-5-3-7-19-11)8-14-13(16)9-4-1-2-6-12(9)20(14,17)18/h1-7H,8H2

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Potential Energy
Epot(MMFF94)=37.5236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.35 g/mol  logS: -3.73239  SlogP: 1.7755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619523  Sterimol/B1: 2.88242  Sterimol/B2: 3.45115  Sterimol/B3: 3.61517
  Sterimol/B4: 5.46013  Sterimol/L: 15.7743 
 
 Surface and Volume Properties
  Accessible surface: 488.227  Positive charged surface: 197.001  Negative charged surface: 291.226  Volume: 246.5
  Hydrophobic surface: 357.791  Hydrophilic surface: 130.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.