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PUBCHEM-ZINC05690484

 MMsINC code: MMs03350278
Type: Ionized
Formula: C18H23N4O4S+
SMILES:   S=C1NC(=O)C(\C=N\c2ccc(cc2)C(OCC[NH+](CC)CC)=O)=C(O)N1
InChI:   InChI=1/C18H22N4O4S/c1-3-22(4-2)9-10-26-17(25)12-5-7-13(8-6-12)19-11-14-15(23)20-18(27)21-16(14)24/h5-8,11H,3-4,9-10H2,1-2H3,(H3,20,21,23,24,27)/p+1/b19-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.472 g/mol  logS: -4.48172  SlogP: 0.2443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623025  Sterimol/B1: 2.5558  Sterimol/B2: 3.8891  Sterimol/B3: 5.24776
  Sterimol/B4: 6.46747  Sterimol/L: 20.2173 
 
 Surface and Volume Properties
  Accessible surface: 681.416  Positive charged surface: 426.871  Negative charged surface: 254.545  Volume: 365.125
  Hydrophobic surface: 360.403  Hydrophilic surface: 321.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs03350277
PUBCHEM-ZINC05690484