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CHEMDIV-ZINC04872616

 MMsINC code: MMs00958971
Type: Neutral
Formula: C18H14N2O7S
SMILES:   S(=O)(=O)(NCc1cc2OCOc2cc1)c1cc2c(NC=C(C(O)=O)C2=O)cc1
InChI:   InChI=1/C18H14N2O7S/c21-17-12-6-11(2-3-14(12)19-8-13(17)18(22)23)28(24,25)20-7-10-1-4-15-16(5-10)27-9-26-15/h1-6,8,20H,7,9H2,(H,19,21)(H,22,23)

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Potential Energy
Epot(MMFF94)=52.7375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.383 g/mol  logS: -3.47407  SlogP: 1.7369  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0799165  Sterimol/B1: 3.05884  Sterimol/B2: 5.41334  Sterimol/B3: 5.57084
  Sterimol/B4: 6.08595  Sterimol/L: 18.4136 
 
 Surface and Volume Properties
  Accessible surface: 607.157  Positive charged surface: 342.026  Negative charged surface: 265.13  Volume: 328.125
  Hydrophobic surface: 316.836  Hydrophilic surface: 290.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs00958972
CHEMDIV-ZINC04872616