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ASINEX-ZINC04488428

 MMsINC code: MMs00342095
Type: Neutral
Formula: C10H13NO4S
SMILES:   S(=O)(=O)(NC)c1ccc(cc1)CCC(O)=O
InChI:   InChI=1/C10H13NO4S/c1-11-16(14,15)9-5-2-8(3-6-9)4-7-10(12)13/h2-3,5-6,11H,4,7H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.05511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.283 g/mol  logS: -1.13565  SlogP: 0.61187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690814  Sterimol/B1: 2.3957  Sterimol/B2: 2.45048  Sterimol/B3: 4.52873
  Sterimol/B4: 5.08299  Sterimol/L: 14.5208 
 
 Surface and Volume Properties
  Accessible surface: 448.118  Positive charged surface: 270.127  Negative charged surface: 177.991  Volume: 212.125
  Hydrophobic surface: 257.681  Hydrophilic surface: 190.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00342096
ASINEX-ZINC04488428