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PUBCHEM-ZINC01781847

 MMsINC code: MMs02820693
Type: Neutral
Formula: C18H20BrNO5S2
SMILES:   Brc1cc(cc(OC)c1OCC)\C=C/1\SC(=S)N(CC(OCCC)=O)C\1=O
InChI:   InChI=1/C18H20BrNO5S2/c1-4-6-25-15(21)10-20-17(22)14(27-18(20)26)9-11-7-12(19)16(24-5-2)13(8-11)23-3/h7-9H,4-6,10H2,1-3H3/b14-9-

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Potential Energy
Epot(MMFF94)=96.1385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.396 g/mol  logS: -6.69346  SlogP: 4.0108  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0250344  Sterimol/B1: 2.47271  Sterimol/B2: 4.54974  Sterimol/B3: 4.77593
  Sterimol/B4: 6.85811  Sterimol/L: 22.1245 
 
 Surface and Volume Properties
  Accessible surface: 719.152  Positive charged surface: 409.271  Negative charged surface: 309.881  Volume: 385.25
  Hydrophobic surface: 497.264  Hydrophilic surface: 221.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.