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CHEMBLOCK-ZINC00969159

 MMsINC code: MMs00509631
Type: Neutral
Formula: C20H17NO7S
SMILES:   S(=O)(=O)(c1ccc(cc1)C(O)=O)c1cc2c(cc1)C(=O)N(CC1OCCC1)C2=O
InChI:   InChI=1/C20H17NO7S/c22-18-16-8-7-15(29(26,27)14-5-3-12(4-6-14)20(24)25)10-17(16)19(23)21(18)11-13-2-1-9-28-13/h3-8,10,13H,1-2,9,11H2,(H,24,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=75.3393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.422 g/mol  logS: -4.5637  SlogP: 1.9926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781568  Sterimol/B1: 3.47545  Sterimol/B2: 3.97161  Sterimol/B3: 4.73177
  Sterimol/B4: 6.68452  Sterimol/L: 16.7596 
 
 Surface and Volume Properties
  Accessible surface: 641.698  Positive charged surface: 361.207  Negative charged surface: 280.491  Volume: 349.75
  Hydrophobic surface: 411.41  Hydrophilic surface: 230.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00509632
CHEMBLOCK-ZINC00969159