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CHEMBLOCK-ZINC02191970

 MMsINC code: MMs00530255
Type: Ionized
Formula: C15H20NO3S-
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)/p-1/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.395 g/mol  logS: -4.01292  SlogP: 1.8046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029747  Sterimol/B1: 3.27253  Sterimol/B2: 3.94412  Sterimol/B3: 4.01215
  Sterimol/B4: 5.84143  Sterimol/L: 18.7625 
 
 Surface and Volume Properties
  Accessible surface: 568.066  Positive charged surface: 363.021  Negative charged surface: 205.045  Volume: 287.25
  Hydrophobic surface: 396.453  Hydrophilic surface: 171.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs00530254
CHEMBLOCK-ZINC02191970