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PUBCHEM-ZINC05138995

 MMsINC code: MMs03211009
Type: Neutral
Formula: C12H15NO3S
SMILES:   SCC(NC(=O)CC(O)=O)Cc1ccccc1
InChI:   InChI=1/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=54.7076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.322 g/mol  logS: -2.4587  SlogP: 1.11837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148648  Sterimol/B1: 2.7664  Sterimol/B2: 3.21829  Sterimol/B3: 3.79467
  Sterimol/B4: 7.083  Sterimol/L: 12.085 
 
 Surface and Volume Properties
  Accessible surface: 471.89  Positive charged surface: 286.59  Negative charged surface: 185.3  Volume: 237.375
  Hydrophobic surface: 318.047  Hydrophilic surface: 153.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03211010
PUBCHEM-ZINC05138995