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CHEMBLOCK-ZINC02191970

 MMsINC code: MMs00530254
Type: Neutral
Formula: C15H21NO3S
SMILES:   S1CC(NC1c1ccc(OCCCCC)cc1)C(O)=O
InChI:   InChI=1/C15H21NO3S/c1-2-3-4-9-19-12-7-5-11(6-8-12)14-16-13(10-20-14)15(17)18/h5-8,13-14,16H,2-4,9-10H2,1H3,(H,17,18)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.403 g/mol  logS: -3.75247  SlogP: 3.1393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258055  Sterimol/B1: 3.00176  Sterimol/B2: 3.03738  Sterimol/B3: 3.70485
  Sterimol/B4: 6.60969  Sterimol/L: 18.7503 
 
 Surface and Volume Properties
  Accessible surface: 573.106  Positive charged surface: 383.123  Negative charged surface: 189.983  Volume: 286.75
  Hydrophobic surface: 395.399  Hydrophilic surface: 177.707
 
 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


MMs00530255
CHEMBLOCK-ZINC02191970