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ASINEX-ZINC00813994

 MMsINC code: MMs00177339
Type: Neutral
Formula: C22H29N3O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(OCC(=O)N2CCN(CC2)CC)cc1
InChI:   InChI=1/C22H29N3O4S/c1-3-24-13-15-25(16-14-24)22(26)18-29-20-9-11-21(12-10-20)30(27,28)23(2)17-19-7-5-4-6-8-19/h4-12H,3,13-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.557 g/mol  logS: -3.55724  SlogP: 2.3166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353982  Sterimol/B1: 2.21197  Sterimol/B2: 3.65897  Sterimol/B3: 3.81164
  Sterimol/B4: 8.61014  Sterimol/L: 21.4208 
 
 Surface and Volume Properties
  Accessible surface: 733.683  Positive charged surface: 495.935  Negative charged surface: 237.747  Volume: 412.875
  Hydrophobic surface: 615.423  Hydrophilic surface: 118.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00177340
ASINEX-ZINC00813994