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ASINEX-ZINC04895306

 MMsINC code: MMs00397665
Type: Ionized
Formula: C22H29N2O4S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C(C)c1cc(C)c(cc1)C)c1cc2OCCOc2cc1
InChI:   InChI=1/C22H28N2O4S/c1-16-4-5-19(14-17(16)2)18(3)23-8-10-24(11-9-23)29(25,26)20-6-7-21-22(15-20)28-13-12-27-21/h4-7,14-15,18H,8-13H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.55 g/mol  logS: -4.61333  SlogP: 1.82054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174331  Sterimol/B1: 4.05061  Sterimol/B2: 5.29215  Sterimol/B3: 5.71584
  Sterimol/B4: 6.82777  Sterimol/L: 14.6677 
 
 Surface and Volume Properties
  Accessible surface: 647.57  Positive charged surface: 439.651  Negative charged surface: 207.919  Volume: 402
  Hydrophobic surface: 534.478  Hydrophilic surface: 113.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00397664
ASINEX-ZINC04895306