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ENAMINE-ZINC03341276

 MMsINC code: MMs01383259
Type: Neutral
Formula: C20H25N3O4S
SMILES:   S(=O)(=O)(NC(=O)NCCCC)c1ccc(NC(=O)CCc2ccccc2)cc1
InChI:   InChI=1/C20H25N3O4S/c1-2-3-15-21-20(25)23-28(26,27)18-12-10-17(11-13-18)22-19(24)14-9-16-7-5-4-6-8-16/h4-8,10-13H,2-3,9,14-15H2,1H3,(H,22,24)(H2,21,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.28498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.503 g/mol  logS: -4.60886  SlogP: 3.04587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355783  Sterimol/B1: 2.27646  Sterimol/B2: 3.26389  Sterimol/B3: 4.20981
  Sterimol/B4: 9.37467  Sterimol/L: 22.2573 
 
 Surface and Volume Properties
  Accessible surface: 713.762  Positive charged surface: 442.413  Negative charged surface: 271.349  Volume: 378.625
  Hydrophobic surface: 528.351  Hydrophilic surface: 185.411
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.