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PUBCHEM-ZINC05885631

 MMsINC code: MMs03428804
Type: Neutral
Formula: C24H32N2O3S
SMILES:   S(CC(O)c1ccccc1C(=O)NC(C)(C)C)c1ccccc1C(=O)NC(C)(C)C
InChI:   InChI=1/C24H32N2O3S/c1-23(2,3)25-21(28)17-12-8-7-11-16(17)19(27)15-30-20-14-10-9-13-18(20)22(29)26-24(4,5)6/h7-14,19,27H,15H2,1-6H3,(H,25,28)(H,26,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.597 g/mol  logS: -6.22716  SlogP: 4.6644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145232  Sterimol/B1: 3.18665  Sterimol/B2: 4.98949  Sterimol/B3: 5.43634
  Sterimol/B4: 9.09409  Sterimol/L: 17.376 
 
 Surface and Volume Properties
  Accessible surface: 741.284  Positive charged surface: 464.473  Negative charged surface: 276.811  Volume: 427.5
  Hydrophobic surface: 560.627  Hydrophilic surface: 180.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.