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CHEMDIV-ZINC03045447

 MMsINC code: MMs00907636
Type: Ionized
Formula: C20H20NO5S-
SMILES:   S(=O)(=O)(NC(CCc1ccccc1)C)c1cc2c(oc(C(=O)[O-])c2C)cc1
InChI:   InChI=1/C20H21NO5S/c1-13(8-9-15-6-4-3-5-7-15)21-27(24,25)16-10-11-18-17(12-16)14(2)19(26-18)20(22)23/h3-7,10-13,21H,8-9H2,1-2H3,(H,22,23)/p-1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=32.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.448 g/mol  logS: -5.56978  SlogP: 2.40429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167886  Sterimol/B1: 2.22597  Sterimol/B2: 5.44587  Sterimol/B3: 6.49242
  Sterimol/B4: 7.05034  Sterimol/L: 14.5435 
 
 Surface and Volume Properties
  Accessible surface: 634.257  Positive charged surface: 323.107  Negative charged surface: 306.553  Volume: 355.625
  Hydrophobic surface: 441.165  Hydrophilic surface: 193.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00907635
CHEMDIV-ZINC03045447