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ENAMINE-ZINC03428110

 MMsINC code: MMs01435796
Type: Neutral
Formula: C21H25N3O4S
SMILES:   S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc(ccc1)C(=O)N(C(C)C)CC(=O)N
InChI:   InChI=1/C21H25N3O4S/c1-15(2)24(14-20(22)25)21(26)17-8-5-9-19(12-17)29(27,28)23-11-10-16-6-3-4-7-18(16)13-23/h3-9,12,15H,10-11,13-14H2,1-2H3,(H2,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=259.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -4.22333  SlogP: 2.03587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573317  Sterimol/B1: 2.49256  Sterimol/B2: 3.07114  Sterimol/B3: 6.28434
  Sterimol/B4: 6.40945  Sterimol/L: 18.5921 
 
 Surface and Volume Properties
  Accessible surface: 648.315  Positive charged surface: 396.169  Negative charged surface: 252.146  Volume: 375.625
  Hydrophobic surface: 429.941  Hydrophilic surface: 218.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.