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ASINEX-ZINC03159794

 MMsINC code: MMs00287378
Type: Neutral
Formula: C11H9NO3S2
SMILES:   s1cccc1-c1csc(NC(=O)C)c1C(O)=O
InChI:   InChI=1/C11H9NO3S2/c1-6(13)12-10-9(11(14)15)7(5-17-10)8-3-2-4-16-8/h2-5H,1H3,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=45.6139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.329 g/mol  logS: -3.57767  SlogP: 3.1332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327214  Sterimol/B1: 3.06722  Sterimol/B2: 3.35519  Sterimol/B3: 4.3989
  Sterimol/B4: 4.62726  Sterimol/L: 14.3549 
 
 Surface and Volume Properties
  Accessible surface: 448.9  Positive charged surface: 202.282  Negative charged surface: 246.619  Volume: 221.75
  Hydrophobic surface: 327.963  Hydrophilic surface: 120.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00287379
ASINEX-ZINC03159794