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ENAMINE-ZINC03550405

 MMsINC code: MMs01503216
Type: Neutral
Formula: C21H23N3O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1cc2c(cc1)C(=O)N(CCCC)C2=O
InChI:   InChI=1/C21H23N3O5S/c1-2-3-12-24-20(26)17-9-6-15(13-18(17)21(24)27)19(25)23-11-10-14-4-7-16(8-5-14)30(22,28)29/h4-9,13H,2-3,10-12H2,1H3,(H,23,25)(H2,22,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.497 g/mol  logS: -5.18104  SlogP: 1.70257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242277  Sterimol/B1: 2.45453  Sterimol/B2: 2.81694  Sterimol/B3: 4.69715
  Sterimol/B4: 5.72417  Sterimol/L: 24.9964 
 
 Surface and Volume Properties
  Accessible surface: 722.75  Positive charged surface: 425.116  Negative charged surface: 297.634  Volume: 387.25
  Hydrophobic surface: 446.751  Hydrophilic surface: 275.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01503217
ENAMINE-ZINC03550405