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CHEMDIV-ZINC06720838

 MMsINC code: MMs01000359
Type: Neutral
Formula: C23H19NO4S
SMILES:   S(CC(=O)Nc1ccccc1C(O)=O)C1c2cc(ccc2Oc2c1cccc2)C
InChI:   InChI=1/C23H19NO4S/c1-14-10-11-20-17(12-14)22(16-7-3-5-9-19(16)28-20)29-13-21(25)24-18-8-4-2-6-15(18)23(26)27/h2-12,22H,13H2,1H3,(H,24,25)(H,26,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.474 g/mol  logS: -7.10692  SlogP: 5.35572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459149  Sterimol/B1: 2.31785  Sterimol/B2: 2.50884  Sterimol/B3: 4.33429
  Sterimol/B4: 10.3002  Sterimol/L: 17.389 
 
 Surface and Volume Properties
  Accessible surface: 669.88  Positive charged surface: 375.511  Negative charged surface: 294.369  Volume: 369.25
  Hydrophobic surface: 524.277  Hydrophilic surface: 145.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01000360
CHEMDIV-ZINC06720838