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PUBCHEM-ZINC06203102

 MMsINC code: MMs03610681
Type: Neutral
Formula: C19H15NO4S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2C)C(O)=O)\C(=O)N(CC=C)C1=S
InChI:   InChI=1/C19H15NO4S2/c1-3-8-20-17(21)16(26-19(20)25)10-13-5-7-15(24-13)14-6-4-12(18(22)23)9-11(14)2/h3-7,9-10H,1,8H2,2H3,(H,22,23)/b16-10+

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Potential Energy
Epot(MMFF94)=79.7132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -7.32425  SlogP: 4.34042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077187  Sterimol/B1: 2.47522  Sterimol/B2: 4.89398  Sterimol/B3: 5.2593
  Sterimol/B4: 6.92729  Sterimol/L: 16.8386 
 
 Surface and Volume Properties
  Accessible surface: 606.432  Positive charged surface: 302.789  Negative charged surface: 303.643  Volume: 340.875
  Hydrophobic surface: 338.113  Hydrophilic surface: 268.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03610682
PUBCHEM-ZINC06203102