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CHEMBLOCK-ZINC04721905

 MMsINC code: MMs00573518
Type: Neutral
Formula: C11H13NO4S2
SMILES:   S1CC(NC1c1ccc(S(=O)(=O)C)cc1)C(O)=O
InChI:   InChI=1/C11H13NO4S2/c1-18(15,16)8-4-2-7(3-5-8)10-12-9(6-17-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.36 g/mol  logS: -2.28336  SlogP: 0.9738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717183  Sterimol/B1: 2.69315  Sterimol/B2: 3.30849  Sterimol/B3: 4.27308
  Sterimol/B4: 4.68153  Sterimol/L: 15.1918 
 
 Surface and Volume Properties
  Accessible surface: 472.416  Positive charged surface: 250.402  Negative charged surface: 222.014  Volume: 240.375
  Hydrophobic surface: 257.243  Hydrophilic surface: 215.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00573519
CHEMBLOCK-ZINC04721905