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PUBCHEM-ZINC06092929

 MMsINC code: MMs03539115
Type: Neutral
Formula: C9H11NO6S
SMILES:   S(OC(=O)C(N)Cc1ccc(O)cc1)(O)(=O)=O
InChI:   InChI=1/C9H11NO6S/c10-8(9(12)16-17(13,14)15)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,13,14,15)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.254 g/mol  logS: -1.28996  SlogP: -0.95773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456702  Sterimol/B1: 2.5932  Sterimol/B2: 2.69331  Sterimol/B3: 3.45652
  Sterimol/B4: 4.89489  Sterimol/L: 14.8231 
 
 Surface and Volume Properties
  Accessible surface: 438.728  Positive charged surface: 220.873  Negative charged surface: 217.854  Volume: 204.875
  Hydrophobic surface: 181.912  Hydrophilic surface: 256.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03539116
PUBCHEM-ZINC06092929