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ANALYTICONDISCOVERY-ZINC08300707

 MMsINC code: MMs00041937
Type: Ionized
Formula: C19H26N3O2S+
SMILES:   S(=O)(=O)(NCC1[NH+]2CC(C(C1)CC2)CC)c1c2ncccc2ccc1
InChI:   InChI=1/C19H25N3O2S/c1-2-14-13-22-10-8-16(14)11-17(22)12-21-25(23,24)18-7-3-5-15-6-4-9-20-19(15)18/h3-7,9,14,16-17,21H,2,8,10-13H2,1H3/p+1/t14-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.502 g/mol  logS: -3.38121  SlogP: 1.2164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142067  Sterimol/B1: 2.21643  Sterimol/B2: 3.11293  Sterimol/B3: 4.6198
  Sterimol/B4: 8.65558  Sterimol/L: 13.7172 
 
 Surface and Volume Properties
  Accessible surface: 559.599  Positive charged surface: 384.118  Negative charged surface: 169.792  Volume: 345.875
  Hydrophobic surface: 456.186  Hydrophilic surface: 103.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00041936
ANALYTICONDISCOVERY-ZINC08300707