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NIH-ZINC04100977

 MMsINC code: MMs02531237
Type: Ionized
Formula: C22H28N3O2S+
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(cc1)C)C(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C22H27N3O2S/c1-17-3-5-18(6-4-17)16-25-19-7-14-28-21(19)15-20(25)22(26)23-8-2-9-24-10-12-27-13-11-24/h3-7,14-15H,2,8-13,16H2,1H3,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -4.09896  SlogP: 2.36092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904648  Sterimol/B1: 1.99812  Sterimol/B2: 3.23163  Sterimol/B3: 4.35827
  Sterimol/B4: 10.074  Sterimol/L: 17.6787 
 
 Surface and Volume Properties
  Accessible surface: 688.712  Positive charged surface: 464.147  Negative charged surface: 224.565  Volume: 399.375
  Hydrophobic surface: 602.233  Hydrophilic surface: 86.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02531236
NIH-ZINC04100977