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PUBCHEM-ZINC00395908

 MMsINC code: MMs02673275
Type: Neutral
Formula: C10H11NO3S
SMILES:   s1cccc1CN1C(CCC1=O)C(O)=O
InChI:   InChI=1/C10H11NO3S/c12-9-4-3-8(10(13)14)11(9)6-7-2-1-5-15-7/h1-2,5,8H,3-4,6H2,(H,13,14)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=24.2832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.268 g/mol  logS: -1.46006  SlogP: 1.5901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181992  Sterimol/B1: 3.36942  Sterimol/B2: 4.00506  Sterimol/B3: 4.02469
  Sterimol/B4: 4.16374  Sterimol/L: 11.5956 
 
 Surface and Volume Properties
  Accessible surface: 407.442  Positive charged surface: 218.568  Negative charged surface: 188.873  Volume: 198.375
  Hydrophobic surface: 282.96  Hydrophilic surface: 124.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02673276
PUBCHEM-ZINC00395908