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NCID-ZINC05813175

 MMsINC code: MMs02502002
Type: Neutral
Formula: C30H30S4
SMILES:   S(C(Sc1ccccc1)CCCCC(Sc1ccccc1)Sc1ccccc1)c1ccccc1
InChI:   InChI=1/C30H30S4/c1-5-15-25(16-6-1)31-29(32-26-17-7-2-8-18-26)23-13-14-24-30(33-27-19-9-3-10-20-27)34-28-21-11-4-12-22-28/h1-12,15-22,29-30H,13-14,23-24H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.834 g/mol  logS: -11.422  SlogP: 10.3682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178974  Sterimol/B1: 3.39989  Sterimol/B2: 3.891  Sterimol/B3: 7.97922
  Sterimol/B4: 8.07197  Sterimol/L: 20.0611 
 
 Surface and Volume Properties
  Accessible surface: 864.322  Positive charged surface: 440.668  Negative charged surface: 423.654  Volume: 511.375
  Hydrophobic surface: 768.992  Hydrophilic surface: 95.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.