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PUBCHEM-ZINC02913027

 MMsINC code: MMs02958378
Type: Neutral
Formula: C22H25N3O2S
SMILES:   S1CC(=O)N(c2c1cccc2)CC(=O)NCCCN1CCc2c(C1)cccc2
InChI:   InChI=1/C22H25N3O2S/c26-21(15-25-19-8-3-4-9-20(19)28-16-22(25)27)23-11-5-12-24-13-10-17-6-1-2-7-18(17)14-24/h1-4,6-9H,5,10-16H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -4.87522  SlogP: 2.95627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041574  Sterimol/B1: 2.22065  Sterimol/B2: 4.15006  Sterimol/B3: 4.9672
  Sterimol/B4: 5.46108  Sterimol/L: 20.866 
 
 Surface and Volume Properties
  Accessible surface: 683.13  Positive charged surface: 444.306  Negative charged surface: 238.824  Volume: 381.5
  Hydrophobic surface: 562.583  Hydrophilic surface: 120.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02958379
PUBCHEM-ZINC02913027