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ENAMINE-ZINC03379394

 MMsINC code: MMs01405907
Type: Neutral
Formula: C13H17NO4S
SMILES:   S(CCC(NC(=O)c1ccc(OC)cc1)C(O)=O)C
InChI:   InChI=1/C13H17NO4S/c1-18-10-5-3-9(4-6-10)12(15)14-11(13(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.77088  SlogP: 1.6313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902972  Sterimol/B1: 2.43854  Sterimol/B2: 4.4533  Sterimol/B3: 4.59246
  Sterimol/B4: 6.92006  Sterimol/L: 14.6277 
 
 Surface and Volume Properties
  Accessible surface: 539.225  Positive charged surface: 332.344  Negative charged surface: 206.881  Volume: 262
  Hydrophobic surface: 371.102  Hydrophilic surface: 168.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01405908
ENAMINE-ZINC03379394