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ENAMINE-ZINC03214014

 MMsINC code: MMs01308684
Type: Neutral
Formula: C27H25N2S2+
SMILES:   s1c2cc(ccc2[n+](CC)c1\C=C\C=C/1\Sc2c(N\1CC)cccc2)-c1ccccc1
InChI:   InChI=1/C27H25N2S2/c1-3-28-22-13-8-9-14-24(22)30-26(28)15-10-16-27-29(4-2)23-18-17-21(19-25(23)31-27)20-11-6-5-7-12-20/h5-19H,3-4H2,1-2H3/q+1

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Potential Energy
Epot(MMFF94)=175.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.643 g/mol  logS: -8.25522  SlogP: 7.6289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145754  Sterimol/B1: 2.03257  Sterimol/B2: 2.57545  Sterimol/B3: 4.16033
  Sterimol/B4: 10.2022  Sterimol/L: 21.6531 
 
 Surface and Volume Properties
  Accessible surface: 708.976  Positive charged surface: 380.281  Negative charged surface: 318.826  Volume: 431.75
  Hydrophobic surface: 591.832  Hydrophilic surface: 117.144
 
 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.