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PUBCHEM-ZINC05931787

 MMsINC code: MMs03450128
Type: Neutral
Formula: C21H20N5O2S+
SMILES:   s1cccc1-c1nc2[n+]([nH]c(c2c(c1)C(=O)N1CCOCC1)C)-c1ncccc1
InChI:   InChI=1/C21H19N5O2S/c1-14-19-15(21(27)25-8-10-28-11-9-25)13-16(17-5-4-12-29-17)23-20(19)26(24-14)18-6-2-3-7-22-18/h2-7,12-13H,8-11H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.49 g/mol  logS: -5.05586  SlogP: 2.74392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755949  Sterimol/B1: 2.4402  Sterimol/B2: 2.90816  Sterimol/B3: 5.18421
  Sterimol/B4: 11.5647  Sterimol/L: 16.639 
 
 Surface and Volume Properties
  Accessible surface: 642.941  Positive charged surface: 405.666  Negative charged surface: 232.71  Volume: 372.625
  Hydrophobic surface: 546.376  Hydrophilic surface: 96.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.