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CHEMDIV-ZINC04936398

 MMsINC code: MMs00970989
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc2CCN(c2cc1)C(=O)CCC(O)=O
InChI:   InChI=1/C21H22N2O5S/c24-20(7-8-21(25)26)23-12-10-16-13-18(5-6-19(16)23)29(27,28)22-11-9-15-3-1-2-4-17(15)14-22/h1-6,13H,7-12,14H2,(H,25,26)

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Potential Energy
Epot(MMFF94)=56.2414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -3.28986  SlogP: 2.45384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383173  Sterimol/B1: 2.11212  Sterimol/B2: 3.58109  Sterimol/B3: 5.4789
  Sterimol/B4: 6.22578  Sterimol/L: 21.2513 
 
 Surface and Volume Properties
  Accessible surface: 663.374  Positive charged surface: 405.422  Negative charged surface: 257.951  Volume: 371.25
  Hydrophobic surface: 481.539  Hydrophilic surface: 181.835
 
 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


MMs00970990
CHEMDIV-ZINC04936398