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ASINEX-ZINC04983469

 MMsINC code: MMs00421925
Type: Ionized
Formula: C19H25N4O2S+
SMILES:   s1cccc1C(=O)N\C(=C\c1n(ccc1)C)\C(=O)NCC[NH+]1CCCC1
InChI:   InChI=1/C19H24N4O2S/c1-22-9-4-6-15(22)14-16(21-19(25)17-7-5-13-26-17)18(24)20-8-12-23-10-2-3-11-23/h4-7,9,13-14H,2-3,8,10-12H2,1H3,(H,20,24)(H,21,25)/p+1/b16-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.501 g/mol  logS: -2.76555  SlogP: 1.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606313  Sterimol/B1: 2.48937  Sterimol/B2: 2.84848  Sterimol/B3: 4.3873
  Sterimol/B4: 10.7871  Sterimol/L: 17.7048 
 
 Surface and Volume Properties
  Accessible surface: 658.729  Positive charged surface: 429.488  Negative charged surface: 229.24  Volume: 367
  Hydrophobic surface: 545.793  Hydrophilic surface: 112.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00421924
ASINEX-ZINC04983469