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CHEMBRIDGE-ZINC03204334

 MMsINC code: MMs00752811
Type: Neutral
Formula: C31H27N4S+
SMILES:   s1c2c(nc1-c1cc3[n+](CC)c(n(c3cc1)-c1ccccc1)\C=C\N(C)c1ccccc1
)cccc2
InChI:   InChI=1/C31H27N4S/c1-3-34-28-22-23(31-32-26-16-10-11-17-29(26)36-31)18-19-27(28)35(25-14-8-5-9-15-25)30(34)20-21-33(2)24-12-6-4-7-13-24/h4-22H,3H2,1-2H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.651 g/mol  logS: -8.88975  SlogP: 7.5881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191504  Sterimol/B1: 2.56072  Sterimol/B2: 2.96296  Sterimol/B3: 4.18484
  Sterimol/B4: 9.36384  Sterimol/L: 22.775 
 
 Surface and Volume Properties
  Accessible surface: 762.493  Positive charged surface: 456.487  Negative charged surface: 306.006  Volume: 482.25
  Hydrophobic surface: 694.66  Hydrophilic surface: 67.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.