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PUBCHEM-ZINC06159710

 MMsINC code: MMs03570813
Type: Neutral
Formula: C14H19NO3S
SMILES:   S(Cc1ccccc1)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C14H19NO3S/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.376 g/mol  logS: -4.13411  SlogP: 3.3951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541058  Sterimol/B1: 2.04303  Sterimol/B2: 2.98989  Sterimol/B3: 4.8134
  Sterimol/B4: 6.87499  Sterimol/L: 16.1373 
 
 Surface and Volume Properties
  Accessible surface: 542.962  Positive charged surface: 322.053  Negative charged surface: 220.909  Volume: 272.375
  Hydrophobic surface: 345.504  Hydrophilic surface: 197.458
 
 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


MMs03570814
PUBCHEM-ZINC06159710