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ENAMINE-ZINC03178526

 MMsINC code: MMs01296683
Type: Neutral
Formula: C28H25N2S+
SMILES:   s1c2c([n+](Cc3ccccc3)c1C=C1C=C(N(C(=C1)C)c1ccccc1)C)cccc2
InChI:   InChI=1/C28H25N2S/c1-21-17-24(18-22(2)30(21)25-13-7-4-8-14-25)19-28-29(20-23-11-5-3-6-12-23)26-15-9-10-16-27(26)31-28/h3-19H,20H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.588 g/mol  logS: -7.05635  SlogP: 7.2147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690497  Sterimol/B1: 2.58539  Sterimol/B2: 3.32314  Sterimol/B3: 4.98836
  Sterimol/B4: 8.90304  Sterimol/L: 18.075 
 
 Surface and Volume Properties
  Accessible surface: 696.898  Positive charged surface: 388.121  Negative charged surface: 304.097  Volume: 425.125
  Hydrophobic surface: 676.684  Hydrophilic surface: 20.214
 
 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.