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CHEMBLOCK-ZINC00053456

 MMsINC code: MMs00490263
Type: Neutral
Formula: C10H11NO4S
SMILES:   S1CC(NC1c1cccc(O)c1O)C(O)=O
InChI:   InChI=1/C10H11NO4S/c12-7-3-1-2-5(8(7)13)9-11-6(4-16-9)10(14)15/h1-3,6,9,11-13H,4H2,(H,14,15)/t6-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.267 g/mol  logS: -1.41877  SlogP: 0.9815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559682  Sterimol/B1: 2.54045  Sterimol/B2: 2.9329  Sterimol/B3: 3.43094
  Sterimol/B4: 5.98981  Sterimol/L: 13.1556 
 
 Surface and Volume Properties
  Accessible surface: 423.506  Positive charged surface: 251.058  Negative charged surface: 172.448  Volume: 204.125
  Hydrophobic surface: 204.688  Hydrophilic surface: 218.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00490264
CHEMBLOCK-ZINC00053456