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NIH-ZINC02861388

 MMsINC code: MMs02524499
Type: Neutral
Formula: C21H27N3O3S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(=O)N1CCN(CC1)C)c1cc(ccc1C)C
InChI:   InChI=1/C21H27N3O3S/c1-16-4-5-17(2)20(14-16)28(26,27)22-15-18-6-8-19(9-7-18)21(25)24-12-10-23(3)11-13-24/h4-9,14,22H,10-13,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -3.71202  SlogP: 2.43594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505424  Sterimol/B1: 2.57224  Sterimol/B2: 3.88259  Sterimol/B3: 5.5267
  Sterimol/B4: 6.05238  Sterimol/L: 19.6968 
 
 Surface and Volume Properties
  Accessible surface: 677.531  Positive charged surface: 450.465  Negative charged surface: 227.065  Volume: 383.625
  Hydrophobic surface: 567.32  Hydrophilic surface: 110.211
 
 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


MMs02524500
NIH-ZINC02861388