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SIAL-ZINC04520916

 MMsINC code: MMs03916478
Type: Neutral
Formula: C25H25N2S2-
SMILES:   S1c2c(N(CC)[C-]1\C=C\C=C\C=C\C=C\1/Sc3c(N/1CC)cccc3)cccc2
InChI:   InChI=1/C25H25N2S2/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25/h5-19H,3-4H2,1-2H3/q-1/b6-5+,9-7+,18-8+,25-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.621 g/mol  logS: -8.55587  SlogP: 7.25029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00972236  Sterimol/B1: 2.02807  Sterimol/B2: 2.57694  Sterimol/B3: 4.50968
  Sterimol/B4: 7.69216  Sterimol/L: 23.9543 
 
 Surface and Volume Properties
  Accessible surface: 740.088  Positive charged surface: 398.387  Negative charged surface: 341.701  Volume: 416.75
  Hydrophobic surface: 586.017  Hydrophilic surface: 154.071
 
 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.