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ENAMINE-ZINC03226286

 MMsINC code: MMs01316265
Type: Neutral
Formula: C22H29N3O2S
SMILES:   s1c2CCCCc2cc1C(=O)Nc1ccc(cc1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C22H29N3O2S/c1-3-25(4-2)14-13-23-21(26)16-9-11-18(12-10-16)24-22(27)20-15-17-7-5-6-8-19(17)28-20/h9-12,15H,3-8,13-14H2,1-2H3,(H,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.559 g/mol  logS: -4.94879  SlogP: 3.95074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214627  Sterimol/B1: 2.83412  Sterimol/B2: 3.09961  Sterimol/B3: 4.74191
  Sterimol/B4: 5.47895  Sterimol/L: 23.5497 
 
 Surface and Volume Properties
  Accessible surface: 729.418  Positive charged surface: 494.988  Negative charged surface: 234.43  Volume: 393.625
  Hydrophobic surface: 599.726  Hydrophilic surface: 129.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01316266
ENAMINE-ZINC03226286