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PUBCHEM-ZINC06221905

 MMsINC code: MMs03618055
Type: Ionized
Formula: C14H9N2O5S2-
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(S(=O)([O-])=[NH])cc2)\C(=O)NC1=O
InChI:   InChI=1/C14H10N2O5S2/c15-23(19,20)10-4-1-8(2-5-10)11-6-3-9(21-11)7-12-13(17)16-14(18)22-12/h1-7H,(H3,15,16,17,18,19,20)/p-1/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.367 g/mol  logS: -5.48841  SlogP: 2.2421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246995  Sterimol/B1: 3.05453  Sterimol/B2: 3.3509  Sterimol/B3: 4.24893
  Sterimol/B4: 5.79303  Sterimol/L: 16.0492 
 
 Surface and Volume Properties
  Accessible surface: 534.507  Positive charged surface: 218.087  Negative charged surface: 316.42  Volume: 276.625
  Hydrophobic surface: 264.395  Hydrophilic surface: 270.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs03618054
PUBCHEM-ZINC06221905