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ASINEX-ZINC04861653

 MMsINC code: MMs00388285
Type: Ionized
Formula: C21H26N3O2S+
SMILES:   S(=O)(=O)(n1c2c(nc1C[NH+]1CC(CCC1)C)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C21H25N3O2S/c1-16-9-11-18(12-10-16)27(25,26)24-20-8-4-3-7-19(20)22-21(24)15-23-13-5-6-17(2)14-23/h3-4,7-12,17H,5-6,13-15H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.524 g/mol  logS: -4.85426  SlogP: 2.66292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108561  Sterimol/B1: 2.19095  Sterimol/B2: 3.09876  Sterimol/B3: 5.14224
  Sterimol/B4: 11.5751  Sterimol/L: 13.6572 
 
 Surface and Volume Properties
  Accessible surface: 628.962  Positive charged surface: 400.892  Negative charged surface: 228.07  Volume: 374.25
  Hydrophobic surface: 539.568  Hydrophilic surface: 89.394
 
 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:


MMs00388284
ASINEX-ZINC04861653