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CHEMDIV-ZINC04884201

 MMsINC code: MMs00960778
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(Nc1c(cc(cc1C)C)C)c1cc2CCN(c2cc1)C(=O)CCC(O)=O
InChI:   InChI=1/C21H24N2O5S/c1-13-10-14(2)21(15(3)11-13)22-29(27,28)17-4-5-18-16(12-17)8-9-23(18)19(24)6-7-20(25)26/h4-5,10-12,22H,6-9H2,1-3H3,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -3.88123  SlogP: 3.16653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955987  Sterimol/B1: 2.09032  Sterimol/B2: 4.5444  Sterimol/B3: 4.73981
  Sterimol/B4: 9.37739  Sterimol/L: 18.6138 
 
 Surface and Volume Properties
  Accessible surface: 646.114  Positive charged surface: 402.696  Negative charged surface: 243.418  Volume: 379.125
  Hydrophobic surface: 457.457  Hydrophilic surface: 188.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00960779
CHEMDIV-ZINC04884201