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PUBCHEM-ZINC03870895

 MMsINC code: MMs03080024
Type: Ionized
Formula: C28H28N3O4S-
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(N2CCC(CC2)c
2ccccc2)cc1
InChI:   InChI=1/C28H29N3O4S/c32-28(33)27(18-22-19-29-26-9-5-4-8-25(22)26)30-36(34,35)24-12-10-23(11-13-24)31-16-14-21(15-17-31)20-6-2-1-3-7-20/h1-13,19,21,27,29-30H,14-18H2,(H,32,33)/p-1/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.615 g/mol  logS: -5.78214  SlogP: 3.19137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749374  Sterimol/B1: 4.34397  Sterimol/B2: 4.37444  Sterimol/B3: 5.04274
  Sterimol/B4: 6.93875  Sterimol/L: 20.6721 
 
 Surface and Volume Properties
  Accessible surface: 717.139  Positive charged surface: 406.297  Negative charged surface: 307.55  Volume: 473.625
  Hydrophobic surface: 537.009  Hydrophilic surface: 180.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03080023
PUBCHEM-ZINC03870895