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ENAMINE-ZINC03300315

 MMsINC code: MMs01358185
Type: Ionized
Formula: C21H20NO4S-
SMILES:   S(=O)(=O)(Nc1c2c(cccc2C(=O)[O-])ccc1)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C21H21NO4S/c1-12-11-13(2)15(4)20(14(12)3)27(25,26)22-18-10-6-8-16-7-5-9-17(19(16)18)21(23)24/h5-11,22H,1-4H3,(H,23,24)/p-1

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Potential Energy
Epot(MMFF94)=64.6744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -6.42323  SlogP: 3.23778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118398  Sterimol/B1: 2.18458  Sterimol/B2: 3.4774  Sterimol/B3: 4.662
  Sterimol/B4: 7.78846  Sterimol/L: 15.5324 
 
 Surface and Volume Properties
  Accessible surface: 583.218  Positive charged surface: 297.172  Negative charged surface: 277.73  Volume: 353.375
  Hydrophobic surface: 473.615  Hydrophilic surface: 109.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01358184
ENAMINE-ZINC03300315