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ENAMINE-ZINC03428144

 MMsINC code: MMs01435814
Type: Ionized
Formula: C19H22N5OS+
SMILES:   s1c2c(nc1NC(=O)c1ccc(-n3nc(cc3C)C)cc1)CC[NH+](C2)C
InChI:   InChI=1/C19H21N5OS/c1-12-10-13(2)24(22-12)15-6-4-14(5-7-15)18(25)21-19-20-16-8-9-23(3)11-17(16)26-19/h4-7,10H,8-9,11H2,1-3H3,(H,20,21,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.485 g/mol  logS: -3.9437  SlogP: 2.03511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193089  Sterimol/B1: 2.29958  Sterimol/B2: 2.70667  Sterimol/B3: 4.06073
  Sterimol/B4: 6.82258  Sterimol/L: 21.2483 
 
 Surface and Volume Properties
  Accessible surface: 647.352  Positive charged surface: 438.828  Negative charged surface: 208.525  Volume: 355
  Hydrophobic surface: 516.806  Hydrophilic surface: 130.546
 
 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:


MMs01435813
ENAMINE-ZINC03428144