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PUBCHEM-ZINC04244469

 MMsINC code: MMs03107113
Type: Neutral
Formula: C24H19NO4S
SMILES:   S(CC(OCC(=O)NC1CC1)=O)c1c2c3c(ccc2)C(=O)c2c(-c3cc1)cccc2
InChI:   InChI=1/C24H19NO4S/c26-21(25-14-8-9-14)12-29-22(27)13-30-20-11-10-16-15-4-1-2-5-17(15)24(28)19-7-3-6-18(20)23(16)19/h1-7,10-11,14H,8-9,12-13H2,(H,25,26)

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Potential Energy
Epot(MMFF94)=121.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.485 g/mol  logS: -8.27097  SlogP: 3.9651  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00622755  Sterimol/B1: 2.56402  Sterimol/B2: 2.68183  Sterimol/B3: 2.96373
  Sterimol/B4: 9.66247  Sterimol/L: 21.7317 
 
 Surface and Volume Properties
  Accessible surface: 695.612  Positive charged surface: 375.564  Negative charged surface: 297.906  Volume: 380.625
  Hydrophobic surface: 497.929  Hydrophilic surface: 197.683
 
 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.