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CHEMBLOCK-ZINC01700972

 MMsINC code: MMs00528642
Type: Neutral
Formula: C10H13NO4S
SMILES:   S(=O)(=O)(N(CCC(O)=O)C)c1ccccc1
InChI:   InChI=1/C10H13NO4S/c1-11(8-7-10(12)13)16(14,15)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=9.37898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.283 g/mol  logS: -1.1762  SlogP: 0.7818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825581  Sterimol/B1: 2.24872  Sterimol/B2: 2.3817  Sterimol/B3: 4.47307
  Sterimol/B4: 6.6642  Sterimol/L: 13.6187 
 
 Surface and Volume Properties
  Accessible surface: 435.861  Positive charged surface: 251.648  Negative charged surface: 184.213  Volume: 215.125
  Hydrophobic surface: 286.386  Hydrophilic surface: 149.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00528643
CHEMBLOCK-ZINC01700972