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PUBCHEM-ZINC00982442

MMsINC code: MMs02748751

Type: Neutral
Formula: C20H17NO5S
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(cc2)C(OCC)=O)\C(=O)N(CC=C)C1=O
InChI:   InChI=1/C20H17NO5S/c1-3-11-21-18(22)17(27-20(21)24)12-15-9-10-16(26-15)13-5-7-14(8-6-13)19(23)25-4-2/h3,5-10,12H,1,4,11H2,2H3/b17-12-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.2572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.424 g/mol  logS: -6.33659  SlogP: 4.3456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123257  Sterimol/B1: 2.9108  Sterimol/B2: 3.28034  Sterimol/B3: 3.94775
  Sterimol/B4: 6.76398  Sterimol/L: 21.1715 
 
 Surface and Volume Properties
  Accessible surface: 656.41  Positive charged surface: 364.342  Negative charged surface: 292.068  Volume: 349.625
  Hydrophobic surface: 436.005  Hydrophilic surface: 220.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.