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CHEMBRIDGE-ZINC02994098

 MMsINC code: MMs00747888
Type: Neutral
Formula: C18H13NO5S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(=O)C)\C(=O)N(CC(O)=O)C1=S
InChI:   InChI=1/C18H13NO5S2/c1-10(20)11-2-4-12(5-3-11)14-7-6-13(24-14)8-15-17(23)19(9-16(21)22)18(25)26-15/h2-8H,9H2,1H3,(H,21,22)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.436 g/mol  logS: -6.69281  SlogP: 3.435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194873  Sterimol/B1: 2.81072  Sterimol/B2: 3.41241  Sterimol/B3: 4.6654
  Sterimol/B4: 7.53538  Sterimol/L: 17.5338 
 
 Surface and Volume Properties
  Accessible surface: 595.92  Positive charged surface: 272.434  Negative charged surface: 323.486  Volume: 329.375
  Hydrophobic surface: 334.222  Hydrophilic surface: 261.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00747889
CHEMBRIDGE-ZINC02994098