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ENAMINE-ZINC03243159

 MMsINC code: MMs01326057
Type: Ionized
Formula: C17H12NO4S-
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)/p-1

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Potential Energy
Epot(MMFF94)=46.5993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -5.72157  SlogP: 2.59874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00738871  Sterimol/B1: 2.60235  Sterimol/B2: 2.78123  Sterimol/B3: 4.54668
  Sterimol/B4: 4.72453  Sterimol/L: 17.5398 
 
 Surface and Volume Properties
  Accessible surface: 540.807  Positive charged surface: 303.745  Negative charged surface: 231.498  Volume: 282.875
  Hydrophobic surface: 420.963  Hydrophilic surface: 119.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01326056
ENAMINE-ZINC03243159