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CHEMDIV-ZINC06918758

 MMsINC code: MMs01062493
Type: Neutral
Formula: C22H22N2O4S
SMILES:   S(CC(=O)c1ccccc1)C1=Nc2c(ccc(c2)C(O)=O)C(=O)N1CCCCC
InChI:   InChI=1/C22H22N2O4S/c1-2-3-7-12-24-20(26)17-11-10-16(21(27)28)13-18(17)23-22(24)29-14-19(25)15-8-5-4-6-9-15/h4-6,8-11,13H,2-3,7,12,14H2,1H3,(H,27,28)

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Potential Energy
Epot(MMFF94)=53.8688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -6.76137  SlogP: 4.6344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383282  Sterimol/B1: 2.46147  Sterimol/B2: 3.31858  Sterimol/B3: 4.00628
  Sterimol/B4: 12.4558  Sterimol/L: 17.3659 
 
 Surface and Volume Properties
  Accessible surface: 697.93  Positive charged surface: 418.963  Negative charged surface: 278.967  Volume: 382.5
  Hydrophobic surface: 487.894  Hydrophilic surface: 210.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01062494
CHEMDIV-ZINC06918758