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IFLAB-ZINC04061751

 MMsINC code: MMs02010900
Type: Ionized
Formula: C22H30N3O2S+
SMILES:   s1cccc1C([NH+]1CCN(CC1)c1ccc(OC)cc1)C(NC(=O)C1CC1)C
InChI:   InChI=1/C22H29N3O2S/c1-16(23-22(26)17-5-6-17)21(20-4-3-15-28-20)25-13-11-24(12-14-25)18-7-9-19(27-2)10-8-18/h3-4,7-10,15-17,21H,5-6,11-14H2,1-2H3,(H,23,26)/p+1/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.567 g/mol  logS: -3.76822  SlogP: 2.2131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523934  Sterimol/B1: 1.98669  Sterimol/B2: 3.87753  Sterimol/B3: 5.70147
  Sterimol/B4: 7.08531  Sterimol/L: 20.8295 
 
 Surface and Volume Properties
  Accessible surface: 695.56  Positive charged surface: 475.887  Negative charged surface: 219.673  Volume: 407.875
  Hydrophobic surface: 581.817  Hydrophilic surface: 113.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02010899
IFLAB-ZINC04061751