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CHEMSTAR-ZINC03123167

 MMsINC code: MMs01083550
Type: Neutral
Formula: C29H25N2S2+
SMILES:   s1c2c([n+](C)c1\C=C(/C=C/1\Sc3c(N\1C)c1c(cc3)cccc1)\CC)c1c(c
c2)cccc1
InChI:   InChI=1/C29H25N2S2/c1-4-19(17-26-30(2)28-22-11-7-5-9-20(22)13-15-24(28)32-26)18-27-31(3)29-23-12-8-6-10-21(23)14-16-25(29)33-27/h5-18H,4H2,1-3H3/q+1

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Potential Energy
Epot(MMFF94)=297.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.665 g/mol  logS: -9.7758  SlogP: 8.2683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00881203  Sterimol/B1: 2.27314  Sterimol/B2: 2.88158  Sterimol/B3: 3.51298
  Sterimol/B4: 6.43797  Sterimol/L: 22.6519 
 
 Surface and Volume Properties
  Accessible surface: 716.192  Positive charged surface: 416.834  Negative charged surface: 277.394  Volume: 443.375
  Hydrophobic surface: 648.408  Hydrophilic surface: 67.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.