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NCID-ZINC05579276

 MMsINC code: MMs02477535
Type: Neutral
Formula: C25H20N5O3S+
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2c3c([n+](c4c2cccc4)C)cccc3
)cc1
InChI:   InChI=1/C25H19N5O3S/c1-30-21-9-4-2-7-19(21)23(20-8-3-5-10-22(20)30)24(31)28-17-11-13-18(14-12-17)34(32,33)29-25-26-15-6-16-27-25/h2-16H,1H3,(H-,26,27,28,29,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.533 g/mol  logS: -6.82615  SlogP: 4.0198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854462  Sterimol/B1: 4.35514  Sterimol/B2: 5.79145  Sterimol/B3: 5.89785
  Sterimol/B4: 6.37959  Sterimol/L: 18.5928 
 
 Surface and Volume Properties
  Accessible surface: 710.311  Positive charged surface: 413.361  Negative charged surface: 287.419  Volume: 419.125
  Hydrophobic surface: 531.968  Hydrophilic surface: 178.343
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.