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ASINEX-ZINC00287843

 MMsINC code: MMs00109550
Type: Neutral
Formula: C14H19NO4S
SMILES:   S(=O)(=O)(NC1CC(CCC1)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C14H19NO4S/c1-10-5-7-13(8-6-10)20(18,19)15-12-4-2-3-11(9-12)14(16)17/h5-8,11-12,15H,2-4,9H2,1H3,(H,16,17)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.38873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.375 g/mol  logS: -2.40502  SlogP: 1.91672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154654  Sterimol/B1: 3.20715  Sterimol/B2: 3.39348  Sterimol/B3: 4.36982
  Sterimol/B4: 6.9522  Sterimol/L: 13.2488 
 
 Surface and Volume Properties
  Accessible surface: 514.938  Positive charged surface: 307.911  Negative charged surface: 207.028  Volume: 268
  Hydrophobic surface: 346.532  Hydrophilic surface: 168.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00109551
ASINEX-ZINC00287843