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PUBCHEM-ZINC06223189

 MMsINC code: MMs03618367
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(NNCc1ccccc1)c1ccccc1C(O)=O
InChI:   InChI=1/C14H14N2O4S/c17-14(18)12-8-4-5-9-13(12)21(19,20)16-15-10-11-6-2-1-3-7-11/h1-9,15-16H,10H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -2.94009  SlogP: 1.6343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188649  Sterimol/B1: 3.00486  Sterimol/B2: 4.12629  Sterimol/B3: 5.24673
  Sterimol/B4: 5.66645  Sterimol/L: 12.8062 
 
 Surface and Volume Properties
  Accessible surface: 515.306  Positive charged surface: 279.774  Negative charged surface: 235.532  Volume: 267.125
  Hydrophobic surface: 356.372  Hydrophilic surface: 158.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03618368
PUBCHEM-ZINC06223189