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CHEMSTAR-ZINC04501746

 MMsINC code: MMs01112382
Type: Neutral
Formula: C24H24N2O3S
SMILES:   s1c2c(CCCC2)c(C(=O)Nc2ccccc2)c1\N=C\c1cc(OC)ccc1OC
InChI:   InChI=1/C24H24N2O3S/c1-28-18-12-13-20(29-2)16(14-18)15-25-24-22(19-10-6-7-11-21(19)30-24)23(27)26-17-8-4-3-5-9-17/h3-5,8-9,12-15H,6-7,10-11H2,1-2H3,(H,26,27)/b25-15+

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Potential Energy
Epot(MMFF94)=120.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -6.43419  SlogP: 5.64694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422316  Sterimol/B1: 3.37781  Sterimol/B2: 3.65345  Sterimol/B3: 4.17309
  Sterimol/B4: 10.0425  Sterimol/L: 17.8722 
 
 Surface and Volume Properties
  Accessible surface: 684.478  Positive charged surface: 478.822  Negative charged surface: 205.656  Volume: 402.75
  Hydrophobic surface: 625.101  Hydrophilic surface: 59.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.