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ENAMINE-ZINC03243159

 MMsINC code: MMs01326056
Type: Neutral
Formula: C17H13NO4S
SMILES:   s1c2c(CCC2)c(C(O)=O)c1NC(=O)c1oc2c(c1)cccc2
InChI:   InChI=1/C17H13NO4S/c19-15(12-8-9-4-1-2-6-11(9)22-12)18-16-14(17(20)21)10-5-3-7-13(10)23-16/h1-2,4,6,8H,3,5,7H2,(H,18,19)(H,20,21)

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Potential Energy
Epot(MMFF94)=83.2453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.36 g/mol  logS: -5.46112  SlogP: 3.93344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119191  Sterimol/B1: 2.82414  Sterimol/B2: 2.91488  Sterimol/B3: 3.85652
  Sterimol/B4: 5.48848  Sterimol/L: 17.8414 
 
 Surface and Volume Properties
  Accessible surface: 559.826  Positive charged surface: 319.646  Negative charged surface: 234.336  Volume: 284.5
  Hydrophobic surface: 424.501  Hydrophilic surface: 135.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01326057
ENAMINE-ZINC03243159