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PUBCHEM-ZINC05487248

 MMsINC code: MMs03283493
Type: Neutral
Formula: C30H24N2S2
SMILES:   S(CCCCSc1c2c(nc3c1cccc3)cccc2)c1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C30H24N2S2/c1-5-15-25-21(11-1)29(22-12-2-6-16-26(22)31-25)33-19-9-10-20-34-30-23-13-3-7-17-27(23)32-28-18-8-4-14-24(28)30/h1-8,11-18H,9-10,19-20H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.668 g/mol  logS: -10.496  SlogP: 8.754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197077  Sterimol/B1: 2.43862  Sterimol/B2: 3.35832  Sterimol/B3: 4.18529
  Sterimol/B4: 9.63334  Sterimol/L: 19.152 
 
 Surface and Volume Properties
  Accessible surface: 788.389  Positive charged surface: 425.621  Negative charged surface: 346.288  Volume: 462.25
  Hydrophobic surface: 694.207  Hydrophilic surface: 94.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.