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PUBCHEM-ZINC01316870

 MMsINC code: MMs02796322
Type: Ionized
Formula: C20H22N5S+
SMILES:   s1c2cc(Nc3nc(nc4c3cccc4)CC[NH+](C)C)ccc2nc1C
InChI:   InChI=1/C20H21N5S/c1-13-21-17-9-8-14(12-18(17)26-13)22-20-15-6-4-5-7-16(15)23-19(24-20)10-11-25(2)3/h4-9,12H,10-11H2,1-3H3,(H,22,23,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.497 g/mol  logS: -4.48375  SlogP: 2.97849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609532  Sterimol/B1: 3.49825  Sterimol/B2: 3.90848  Sterimol/B3: 4.29215
  Sterimol/B4: 9.53706  Sterimol/L: 17.2329 
 
 Surface and Volume Properties
  Accessible surface: 663.363  Positive charged surface: 448.543  Negative charged surface: 209.247  Volume: 358.875
  Hydrophobic surface: 544.807  Hydrophilic surface: 118.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02796321
PUBCHEM-ZINC01316870