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PUBCHEM-ZINC06095450

 MMsINC code: MMs03541534
Type: Neutral
Formula: C20H17NO7S
SMILES:   S(O)(=O)(=O)c1c2c(cc(NC(CC(=O)C(O)=O)c3ccccc3O)cc2)ccc1
InChI:   InChI=1/C20H17NO7S/c22-17-6-2-1-5-15(17)16(11-18(23)20(24)25)21-13-8-9-14-12(10-13)4-3-7-19(14)29(26,27)28/h1-10,16,21-22H,11H2,(H,24,25)(H,26,27,28)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=94.4218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.422 g/mol  logS: -4.72435  SlogP: 2.5189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166831  Sterimol/B1: 2.49344  Sterimol/B2: 3.43683  Sterimol/B3: 6.58321
  Sterimol/B4: 9.28749  Sterimol/L: 15.201 
 
 Surface and Volume Properties
  Accessible surface: 633.041  Positive charged surface: 307.675  Negative charged surface: 314.702  Volume: 349.875
  Hydrophobic surface: 345.646  Hydrophilic surface: 287.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03541535
PUBCHEM-ZINC06095450