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CHEMBRIDGE-ZINC01166611

 MMsINC code: MMs00678057
Type: Neutral
Formula: C14H9NO4S
SMILES:   S1\C(=C\c2cc3OCOc3cc2)\C(=O)N(CC#C)C1=O
InChI:   InChI=1/C14H9NO4S/c1-2-5-15-13(16)12(20-14(15)17)7-9-3-4-10-11(6-9)19-8-18-10/h1,3-4,6-7H,5,8H2/b12-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.295 g/mol  logS: -3.85842  SlogP: 2.08481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393119  Sterimol/B1: 2.30947  Sterimol/B2: 4.17067  Sterimol/B3: 4.42826
  Sterimol/B4: 4.75448  Sterimol/L: 15.2317 
 
 Surface and Volume Properties
  Accessible surface: 492.134  Positive charged surface: 242.443  Negative charged surface: 249.691  Volume: 246.25
  Hydrophobic surface: 304.85  Hydrophilic surface: 187.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.