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ENAMINE-ZINC02641089

 MMsINC code: MMs01269105
Type: Neutral
Formula: C13H17NO4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C13H17NO4S/c1-10-4-3-7-14(9-10)19(17,18)12-6-2-5-11(8-12)13(15)16/h2,5-6,8,10H,3-4,7,9H2,1H3,(H,15,16)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.22376  SlogP: 1.8054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844525  Sterimol/B1: 2.53654  Sterimol/B2: 3.28106  Sterimol/B3: 4.80666
  Sterimol/B4: 5.89232  Sterimol/L: 14.5353 
 
 Surface and Volume Properties
  Accessible surface: 482.767  Positive charged surface: 296.208  Negative charged surface: 186.559  Volume: 253.625
  Hydrophobic surface: 311.629  Hydrophilic surface: 171.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01269106
ENAMINE-ZINC02641089