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PUBCHEM-ZINC03037385

 MMsINC code: MMs02984165
Type: Ionized
Formula: C24H31N2O3S-
SMILES:   S=C(Nc1ccc(cc1)CC)N(Cc1ccc(OCC)cc1)C(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C24H32N2O3S/c1-5-18-7-11-20(12-8-18)25-24(30)26(22(23(27)28)15-17(3)4)16-19-9-13-21(14-10-19)29-6-2/h7-14,17,22H,5-6,15-16H2,1-4H3,(H,25,30)(H,27,28)/p-1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.589 g/mol  logS: -7.72612  SlogP: 4.27767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139551  Sterimol/B1: 3.19638  Sterimol/B2: 5.31478  Sterimol/B3: 5.4514
  Sterimol/B4: 8.41438  Sterimol/L: 19.6254 
 
 Surface and Volume Properties
  Accessible surface: 736.11  Positive charged surface: 455.175  Negative charged surface: 280.936  Volume: 433.375
  Hydrophobic surface: 531.761  Hydrophilic surface: 204.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02984164
PUBCHEM-ZINC03037385