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CHEMDIV-ZINC05135011

 MMsINC code: MMs00990746
Type: Neutral
Formula: C11H11NO3S
SMILES:   S1CC(NC(=O)C1c1ccccc1)C(O)=O
InChI:   InChI=1/C11H11NO3S/c13-10-9(7-4-2-1-3-5-7)16-6-8(12-10)11(14)15/h1-5,8-9H,6H2,(H,12,13)(H,14,15)/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.279 g/mol  logS: -2.66757  SlogP: 1.1394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100394  Sterimol/B1: 3.30587  Sterimol/B2: 3.55178  Sterimol/B3: 4.07402
  Sterimol/B4: 4.57326  Sterimol/L: 12.3838 
 
 Surface and Volume Properties
  Accessible surface: 412.997  Positive charged surface: 232.008  Negative charged surface: 180.989  Volume: 210.25
  Hydrophobic surface: 244.354  Hydrophilic surface: 168.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00990747
CHEMDIV-ZINC05135011