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IBS-ZINC05093508

 MMsINC code: MMs01922222
Type: Ionized
Formula: C20H24N3O2S+
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC23CC[NH+](CC3)C)c(OC)ccc1
InChI:   InChI=1/C20H23N3O2S/c1-22-10-8-20(9-11-22)23-16(13-15(21-23)18-7-4-12-26-18)14-5-3-6-17(24-2)19(14)25-20/h3-7,12,16H,8-11,13H2,1-2H3/p+1/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.497 g/mol  logS: -3.8942  SlogP: 2.4005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268973  Sterimol/B1: 3.58253  Sterimol/B2: 3.99424  Sterimol/B3: 4.75168
  Sterimol/B4: 10.2951  Sterimol/L: 13.5056 
 
 Surface and Volume Properties
  Accessible surface: 620.919  Positive charged surface: 445.221  Negative charged surface: 175.698  Volume: 356
  Hydrophobic surface: 559.626  Hydrophilic surface: 61.293
 
 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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MMs01922221
IBS-ZINC05093508