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PUBCHEM-ZINC05125307

 MMsINC code: MMs03205531
Type: Neutral
Formula: C18H13NO4S2
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(cc2)C(O)=O)\C(=O)N(CC=C)C1=S
InChI:   InChI=1/C18H13NO4S2/c1-2-9-19-16(20)15(25-18(19)24)10-13-7-8-14(23-13)11-3-5-12(6-4-11)17(21)22/h2-8,10H,1,9H2,(H,21,22)/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -6.85033  SlogP: 4.032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340854  Sterimol/B1: 2.15796  Sterimol/B2: 2.48517  Sterimol/B3: 4.63905
  Sterimol/B4: 9.3724  Sterimol/L: 17.0249 
 
 Surface and Volume Properties
  Accessible surface: 595.759  Positive charged surface: 279.479  Negative charged surface: 316.28  Volume: 323.875
  Hydrophobic surface: 322.614  Hydrophilic surface: 273.145
 
 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


MMs03205532
PUBCHEM-ZINC05125307