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ASINEX-ZINC00053468

 MMsINC code: MMs00065873
Type: Neutral
Formula: C10H11NO3S
SMILES:   S1CC(NC1c1cc(O)ccc1)C(O)=O
InChI:   InChI=1/C10H11NO3S/c12-7-3-1-2-6(4-7)9-11-8(5-15-9)10(13)14/h1-4,8-9,11-12H,5H2,(H,13,14)/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.268 g/mol  logS: -1.78072  SlogP: 1.2759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933446  Sterimol/B1: 2.97165  Sterimol/B2: 3.07881  Sterimol/B3: 4.45145
  Sterimol/B4: 5.3328  Sterimol/L: 12.7552 
 
 Surface and Volume Properties
  Accessible surface: 413.436  Positive charged surface: 232.497  Negative charged surface: 180.939  Volume: 197.125
  Hydrophobic surface: 212.753  Hydrophilic surface: 200.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00065874
ASINEX-ZINC00053468