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PUBCHEM-ZINC02857809

 MMsINC code: MMs02942160
Type: Neutral
Formula: C23H20N2O4S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H20N2O4S/c26-23(27)22(14-18-15-24-21-9-5-4-8-20(18)21)25-30(28,29)19-12-10-17(11-13-19)16-6-2-1-3-7-16/h1-13,15,22,24-25H,14H2,(H,26,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.489 g/mol  logS: -5.76435  SlogP: 3.80907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225049  Sterimol/B1: 3.56559  Sterimol/B2: 4.95335  Sterimol/B3: 5.23524
  Sterimol/B4: 5.24319  Sterimol/L: 15.6502 
 
 Surface and Volume Properties
  Accessible surface: 590.569  Positive charged surface: 324.038  Negative charged surface: 258.798  Volume: 381.25
  Hydrophobic surface: 401.382  Hydrophilic surface: 189.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02942161
PUBCHEM-ZINC02857809