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ENAMINE-ZINC06600639

 MMsINC code: MMs01682838
Type: Ionized
Formula: C23H24N3O3S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)CNC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H25N3O3S/c24-30(28,29)21-13-11-18(12-14-21)15-16-25-22(27)17-26-23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,23,26H,15-17H2,(H3,24,25,27,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -5.14622  SlogP: 2.79157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432921  Sterimol/B1: 2.52408  Sterimol/B2: 3.58213  Sterimol/B3: 4.15715
  Sterimol/B4: 9.08095  Sterimol/L: 20.3689 
 
 Surface and Volume Properties
  Accessible surface: 731.903  Positive charged surface: 391.041  Negative charged surface: 340.862  Volume: 404.125
  Hydrophobic surface: 579.706  Hydrophilic surface: 152.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs01682836
ENAMINE-ZINC06600639