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CHEMBRIDGE-ZINC04694601

 MMsINC code: MMs00777354
Type: Ionized
Formula: C18H10NO5S-
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(cc2)C(=O)[O-])\C(=O)N(CC#C)C1=O
InChI:   InChI=1/C18H11NO5S/c1-2-9-19-16(20)15(25-18(19)23)10-13-7-8-14(24-13)11-3-5-12(6-4-11)17(21)22/h1,3-8,10H,9H2,(H,21,22)/p-1/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.346 g/mol  logS: -6.27992  SlogP: 1.97961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06171  Sterimol/B1: 2.39795  Sterimol/B2: 3.15919  Sterimol/B3: 5.73527
  Sterimol/B4: 8.24406  Sterimol/L: 15.9716 
 
 Surface and Volume Properties
  Accessible surface: 580.779  Positive charged surface: 234.248  Negative charged surface: 346.531  Volume: 309
  Hydrophobic surface: 356.694  Hydrophilic surface: 224.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00777353
CHEMBRIDGE-ZINC04694601