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ASINEX-ZINC00112604

 MMsINC code: MMs00076850
Type: Neutral
Formula: C9H11NO4S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C9H11NO4S/c1-10(2)15(13,14)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -1.26784  SlogP: 0.6351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974394  Sterimol/B1: 2.21895  Sterimol/B2: 2.65054  Sterimol/B3: 4.42799
  Sterimol/B4: 5.14945  Sterimol/L: 12.5103 
 
 Surface and Volume Properties
  Accessible surface: 408.829  Positive charged surface: 254.594  Negative charged surface: 154.235  Volume: 195
  Hydrophobic surface: 256.124  Hydrophilic surface: 152.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00076851
ASINEX-ZINC00112604