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PUBCHEM-ZINC06563804

 MMsINC code: MMs03797851
Type: Neutral
Formula: C16H17NO4S2
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N(C(CC(C)C)C(O)=O)C1=S
InChI:   InChI=1/C16H17NO4S2/c1-9(2)7-12(15(20)21)17-14(19)13(23-16(17)22)8-10-3-5-11(18)6-4-10/h3-6,8-9,12,18H,7H2,1-2H3,(H,20,21)/b13-8+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.447 g/mol  logS: -5.43126  SlogP: 3.0927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149641  Sterimol/B1: 2.46916  Sterimol/B2: 2.87788  Sterimol/B3: 5.85341
  Sterimol/B4: 6.97304  Sterimol/L: 13.2919 
 
 Surface and Volume Properties
  Accessible surface: 550.072  Positive charged surface: 281.497  Negative charged surface: 268.575  Volume: 308.625
  Hydrophobic surface: 276.73  Hydrophilic surface: 273.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03797852
PUBCHEM-ZINC06563804