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CHEMDIV-ZINC07007239

 MMsINC code: MMs01071924
Type: Neutral
Formula: C22H19NO4S
SMILES:   s1cc(cc1)C1N(Cc2cc(OC)ccc2)C(=O)c2c(cccc2)C1C(O)=O
InChI:   InChI=1/C22H19NO4S/c1-27-16-6-4-5-14(11-16)12-23-20(15-9-10-28-13-15)19(22(25)26)17-7-2-3-8-18(17)21(23)24/h2-11,13,19-20H,12H2,1H3,(H,25,26)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.463 g/mol  logS: -4.71922  SlogP: 4.6841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166373  Sterimol/B1: 4.06941  Sterimol/B2: 4.30045  Sterimol/B3: 5.18305
  Sterimol/B4: 5.87801  Sterimol/L: 15.0676 
 
 Surface and Volume Properties
  Accessible surface: 578.216  Positive charged surface: 349.422  Negative charged surface: 228.794  Volume: 358.75
  Hydrophobic surface: 473.971  Hydrophilic surface: 104.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01071925
CHEMDIV-ZINC07007239