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IBS-ZINC02355409

 MMsINC code: MMs01841701
Type: Neutral
Formula: C22H26N2O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(Cc1ccccc1)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C22H26N2O5S/c1-16-7-9-19(10-8-16)30(28,29)24-13-11-18(12-14-24)21(25)23-20(22(26)27)15-17-5-3-2-4-6-17/h2-10,18,20H,11-15H2,1H3,(H,23,25)(H,26,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.525 g/mol  logS: -4.079  SlogP: 2.20779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858407  Sterimol/B1: 3.27299  Sterimol/B2: 3.62654  Sterimol/B3: 4.34693
  Sterimol/B4: 8.00541  Sterimol/L: 17.7125 
 
 Surface and Volume Properties
  Accessible surface: 691.354  Positive charged surface: 407.274  Negative charged surface: 284.08  Volume: 397.125
  Hydrophobic surface: 527.835  Hydrophilic surface: 163.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01841702
IBS-ZINC02355409