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NCID-ZINC01758407

 MMsINC code: MMs02365934
Type: Neutral
Formula: C11H13NO3S
SMILES:   S(CC(NC(=O)C)C(O)=O)c1ccccc1
InChI:   InChI=1/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=40.1218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.295 g/mol  logS: -2.58205  SlogP: 1.368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052499  Sterimol/B1: 2.32093  Sterimol/B2: 2.48696  Sterimol/B3: 3.59802
  Sterimol/B4: 7.35845  Sterimol/L: 13.9436 
 
 Surface and Volume Properties
  Accessible surface: 459.796  Positive charged surface: 250.55  Negative charged surface: 209.246  Volume: 220.25
  Hydrophobic surface: 301.885  Hydrophilic surface: 157.911
 
 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


MMs02365935
NCID-ZINC01758407