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ENAMINE-ZINC03236172

 MMsINC code: MMs01322024
Type: Neutral
Formula: C24H32BrN3O4S
SMILES:   Brc1cc(S(=O)(=O)Nc2ccc(cc2)C(=O)NC2CC(NC(C2)(C)C)(C)C)c(OCC)
cc1
InChI:   InChI=1/C24H32BrN3O4S/c1-6-32-20-12-9-17(25)13-21(20)33(30,31)27-18-10-7-16(8-11-18)22(29)26-19-14-23(2,3)28-24(4,5)15-19/h7-13,19,27-28H,6,14-15H2,1-5H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.507 g/mol  logS: -6.28899  SlogP: 4.6876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981203  Sterimol/B1: 2.22051  Sterimol/B2: 5.22364  Sterimol/B3: 5.71495
  Sterimol/B4: 8.46216  Sterimol/L: 18.622 
 
 Surface and Volume Properties
  Accessible surface: 782.943  Positive charged surface: 438.319  Negative charged surface: 344.624  Volume: 469.875
  Hydrophobic surface: 572.966  Hydrophilic surface: 209.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01322025
ENAMINE-ZINC03236172