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ENAMINE-ZINC03329549

 MMsINC code: MMs01375743
Type: Neutral
Formula: C16H12N2O4S
SMILES:   s1c2c(nc1NC(=O)COc1ccccc1C(O)=O)cccc2
InChI:   InChI=1/C16H12N2O4S/c19-14(9-22-12-7-3-1-5-10(12)15(20)21)18-16-17-11-6-2-4-8-13(11)23-16/h1-8H,9H2,(H,20,21)(H,17,18,19)

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Potential Energy
Epot(MMFF94)=78.7101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.348 g/mol  logS: -4.68794  SlogP: 3.012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00195899  Sterimol/B1: 2.37408  Sterimol/B2: 2.37601  Sterimol/B3: 3.5042
  Sterimol/B4: 6.30875  Sterimol/L: 18.3515 
 
 Surface and Volume Properties
  Accessible surface: 554.301  Positive charged surface: 309.85  Negative charged surface: 244.451  Volume: 286.875
  Hydrophobic surface: 381.858  Hydrophilic surface: 172.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01375744
ENAMINE-ZINC03329549