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PUBCHEM-ZINC01168761

 MMsINC code: MMs02782137
Type: Neutral
Formula: C24H24N2O2S2
SMILES:   S1\C(=C\c2c3c(n(c2)CCOc2cc(ccc2C)C)cccc3)\C(=O)N(CC)C1=S
InChI:   InChI=1/C24H24N2O2S2/c1-4-26-23(27)22(30-24(26)29)14-18-15-25(20-8-6-5-7-19(18)20)11-12-28-21-13-16(2)9-10-17(21)3/h5-10,13-15H,4,11-12H2,1-3H3/b22-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.6 g/mol  logS: -7.22818  SlogP: 5.82464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11316  Sterimol/B1: 3.81676  Sterimol/B2: 4.09443  Sterimol/B3: 5.86534
  Sterimol/B4: 10.0283  Sterimol/L: 18.4901 
 
 Surface and Volume Properties
  Accessible surface: 742.794  Positive charged surface: 403.468  Negative charged surface: 333.823  Volume: 415.875
  Hydrophobic surface: 579.83  Hydrophilic surface: 162.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.