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NCID-ZINC01617735

 MMsINC code: MMs02266767
Type: Neutral
Formula: C11H11NO5S
SMILES:   S(=O)(=O)(N1C(CCC1=O)C(O)=O)c1ccccc1
InChI:   InChI=1/C11H11NO5S/c13-10-7-6-9(11(14)15)12(10)18(16,17)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=22.1233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.277 g/mol  logS: -1.93244  SlogP: 0.4509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151607  Sterimol/B1: 2.60202  Sterimol/B2: 4.5249  Sterimol/B3: 4.57158
  Sterimol/B4: 5.07715  Sterimol/L: 11.8822 
 
 Surface and Volume Properties
  Accessible surface: 437.501  Positive charged surface: 223.921  Negative charged surface: 213.58  Volume: 219.75
  Hydrophobic surface: 280.372  Hydrophilic surface: 157.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02266768
NCID-ZINC01617735