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IBS-ZINC05091724

 MMsINC code: MMs01921758
Type: Ionized
Formula: C22H28N3O2S+
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC23CC[NH+](CC3)C(C)C)c(OC)ccc1
InChI:   InChI=1/C22H27N3O2S/c1-15(2)24-11-9-22(10-12-24)25-18(14-17(23-25)20-8-5-13-28-20)16-6-4-7-19(26-3)21(16)27-22/h4-8,13,15,18H,9-12,14H2,1-3H3/p+1/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -4.54862  SlogP: 3.1791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197074  Sterimol/B1: 3.58208  Sterimol/B2: 5.063  Sterimol/B3: 5.15352
  Sterimol/B4: 9.26398  Sterimol/L: 14.8559 
 
 Surface and Volume Properties
  Accessible surface: 658.449  Positive charged surface: 451.802  Negative charged surface: 206.646  Volume: 391.5
  Hydrophobic surface: 595.472  Hydrophilic surface: 62.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01921757
IBS-ZINC05091724