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NCID-ZINC04217561

 MMsINC code: MMs02383310
Type: Neutral
Formula: C28H32N3S2+
SMILES:   S(c1ccc(cc1)C1=Nc2c(N=C(SCC[N+](CC)(CC)C)C1)cccc2)c1ccccc1
InChI:   InChI=1/C28H32N3S2/c1-4-31(3,5-2)19-20-32-28-21-27(29-25-13-9-10-14-26(25)30-28)22-15-17-24(18-16-22)33-23-11-7-6-8-12-23/h6-18H,4-5,19-21H2,1-3H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.717 g/mol  logS: -8.40985  SlogP: 7.6119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788007  Sterimol/B1: 2.74864  Sterimol/B2: 5.20374  Sterimol/B3: 5.41104
  Sterimol/B4: 9.27923  Sterimol/L: 18.6365 
 
 Surface and Volume Properties
  Accessible surface: 791.394  Positive charged surface: 479.758  Negative charged surface: 311.636  Volume: 477.75
  Hydrophobic surface: 647.09  Hydrophilic surface: 144.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.