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CHEMBRIDGE-ZINC01793531

 MMsINC code: MMs00697854
Type: Ionized
Formula: C14H10NO5S2-
SMILES:   S1\C(=C/c2cc3OCOc3cc2)\C(=O)N(CCC(=O)[O-])C1=S
InChI:   InChI=1/C14H11NO5S2/c16-12(17)3-4-15-13(18)11(22-14(15)21)6-8-1-2-9-10(5-8)20-7-19-9/h1-2,5-6H,3-4,7H2,(H,16,17)/p-1/b11-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.368 g/mol  logS: -4.33126  SlogP: 0.7565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047242  Sterimol/B1: 2.33975  Sterimol/B2: 3.77361  Sterimol/B3: 4.07153
  Sterimol/B4: 6.53249  Sterimol/L: 17.1418 
 
 Surface and Volume Properties
  Accessible surface: 533.54  Positive charged surface: 260.53  Negative charged surface: 273.01  Volume: 275.5
  Hydrophobic surface: 248.63  Hydrophilic surface: 284.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00697853
CHEMBRIDGE-ZINC01793531