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SIAL-ZINC04520877

 MMsINC code: MMs03916472
Type: Neutral
Formula: C25H27N2S2-
SMILES:   S1c2c(N(CCC)[C-]1\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/b6-5+,17-7+,24-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.637 g/mol  logS: -7.82669  SlogP: 7.47429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187351  Sterimol/B1: 1.98064  Sterimol/B2: 2.5074  Sterimol/B3: 4.73764
  Sterimol/B4: 9.22409  Sterimol/L: 21.5795 
 
 Surface and Volume Properties
  Accessible surface: 745.313  Positive charged surface: 417.882  Negative charged surface: 327.431  Volume: 425.75
  Hydrophobic surface: 594.317  Hydrophilic surface: 150.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 0
  Chiral centers: 1
 
 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.