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PUBCHEM-ZINC02545321

 MMsINC code: MMs02898576
Type: Neutral
Formula: C25H27N2S2+
SMILES:   s1c2c([n+](CCC)c1\C=C\C=C\C=C\1/Sc3c(N/1CCC)cccc3)cccc2
InChI:   InChI=1/C25H27N2S2/c1-3-18-26-20-12-8-10-14-22(20)28-24(26)16-6-5-7-17-25-27(19-4-2)21-13-9-11-15-23(21)29-25/h5-17H,3-4,18-19H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.637 g/mol  logS: -7.05165  SlogP: 7.2983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121098  Sterimol/B1: 2.0581  Sterimol/B2: 2.41634  Sterimol/B3: 3.09491
  Sterimol/B4: 9.33194  Sterimol/L: 21.5087 
 
 Surface and Volume Properties
  Accessible surface: 734.862  Positive charged surface: 418.657  Negative charged surface: 316.205  Volume: 423.5
  Hydrophobic surface: 624.559  Hydrophilic surface: 110.303
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.