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NCID-ZINC01560915

 MMsINC code: MMs02223184
Type: Neutral
Formula: C10H13NO3S
SMILES:   s1cccc1CC(NC(=O)CC)C(O)=O
InChI:   InChI=1/C10H13NO3S/c1-2-9(12)11-8(10(13)14)6-7-4-3-5-15-7/h3-5,8H,2,6H2,1H3,(H,11,12)(H,13,14)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=27.7952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -1.60412  SlogP: 1.26997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13552  Sterimol/B1: 3.08197  Sterimol/B2: 3.13936  Sterimol/B3: 3.65839
  Sterimol/B4: 7.55013  Sterimol/L: 11.3788 
 
 Surface and Volume Properties
  Accessible surface: 433.55  Positive charged surface: 243.412  Negative charged surface: 190.138  Volume: 207.25
  Hydrophobic surface: 294.872  Hydrophilic surface: 138.678
 
 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


MMs02223185
NCID-ZINC01560915