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CHEMDIV-ZINC04668495

 MMsINC code: MMs00940666
Type: Neutral
Formula: C24H28N2O3S
SMILES:   S(=O)(Cc1nc(oc1C)-c1ccc(cc1)CC)CC(=O)NCCc1ccc(cc1)C
InChI:   InChI=1/C24H28N2O3S/c1-4-19-9-11-21(12-10-19)24-26-22(18(3)29-24)15-30(28)16-23(27)25-14-13-20-7-5-17(2)6-8-20/h5-12H,4,13-16H2,1-3H3,(H,25,27)/t30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.565 g/mol  logS: -7.05059  SlogP: 4.39478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028756  Sterimol/B1: 2.11113  Sterimol/B2: 3.0964  Sterimol/B3: 4.3097
  Sterimol/B4: 9.37403  Sterimol/L: 24.7331 
 
 Surface and Volume Properties
  Accessible surface: 784.799  Positive charged surface: 503.642  Negative charged surface: 281.157  Volume: 420.5
  Hydrophobic surface: 655.791  Hydrophilic surface: 129.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.