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PUBCHEM-ZINC05260145

 MMsINC code: MMs03228594
Type: Neutral
Formula: C19H23N4O3S2+
SMILES:   s1c[n+](Cc2cnc(nc2NS(=O)(=O)c2ccc(cc2)C)C)c(C)c1CCO
InChI:   InChI=1/C19H23N4O3S2/c1-13-4-6-17(7-5-13)28(25,26)22-19-16(10-20-15(3)21-19)11-23-12-27-18(8-9-24)14(23)2/h4-7,10,12,24H,8-9,11H2,1-3H3,(H,20,21,22)/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.55 g/mol  logS: -3.533  SlogP: 2.40113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195397  Sterimol/B1: 2.34935  Sterimol/B2: 2.63563  Sterimol/B3: 7.05278
  Sterimol/B4: 8.80914  Sterimol/L: 15.693 
 
 Surface and Volume Properties
  Accessible surface: 636.292  Positive charged surface: 389.896  Negative charged surface: 246.396  Volume: 377.625
  Hydrophobic surface: 468.25  Hydrophilic surface: 168.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.