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PUBCHEM-ZINC06134541

 MMsINC code: MMs03554754
Type: Neutral
Formula: C30H28N2O2S2
SMILES:   S1\C(=C/c2c3c(n(c2)CCOc2ccccc2C(CC)C)cccc3)\C(=O)N(c2ccccc2)
C1=S
InChI:   InChI=1/C30H28N2O2S2/c1-3-21(2)24-13-8-10-16-27(24)34-18-17-31-20-22(25-14-7-9-15-26(25)31)19-28-29(33)32(30(35)36-28)23-11-5-4-6-12-23/h4-16,19-21H,3,17-18H2,1-2H3/b28-19-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.698 g/mol  logS: -9.79657  SlogP: 7.906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758625  Sterimol/B1: 2.10181  Sterimol/B2: 4.6228  Sterimol/B3: 8.38392
  Sterimol/B4: 9.26038  Sterimol/L: 21.9161 
 
 Surface and Volume Properties
  Accessible surface: 853.275  Positive charged surface: 451.208  Negative charged surface: 396.548  Volume: 494.625
  Hydrophobic surface: 674.01  Hydrophilic surface: 179.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.