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PUBCHEM-ZINC01804212

 MMsINC code: MMs02821215
Type: Neutral
Formula: C25H29N2S2+
SMILES:   s1c2c([n+](CC)c1\C=C(\C=C/1\Sc3c(N\1CC)cc(cc3)C)/CC)cc(cc2)C
InChI:   InChI=1/C25H29N2S2/c1-6-19(15-24-26(7-2)20-13-17(4)9-11-22(20)28-24)16-25-27(8-3)21-14-18(5)10-12-23(21)29-25/h9-16H,6-8H2,1-5H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.653 g/mol  logS: -7.6223  SlogP: 7.35894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17224  Sterimol/B1: 2.32076  Sterimol/B2: 3.9108  Sterimol/B3: 6.12567
  Sterimol/B4: 9.48244  Sterimol/L: 17.1868 
 
 Surface and Volume Properties
  Accessible surface: 685.942  Positive charged surface: 419.018  Negative charged surface: 266.924  Volume: 423.375
  Hydrophobic surface: 569.551  Hydrophilic surface: 116.391
 
 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.