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PUBCHEM-ZINC06562952

 MMsINC code: MMs03796944
Type: Neutral
Formula: C13H17NO3S
SMILES:   s1c2c(CCCCCC2)c(C(O)=O)c1NC(=O)C
InChI:   InChI=1/C13H17NO3S/c1-8(15)14-12-11(13(16)17)9-6-4-2-3-5-7-10(9)18-12/h2-7H2,1H3,(H,14,15)(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.349 g/mol  logS: -3.64799  SlogP: 3.06364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890206  Sterimol/B1: 3.22201  Sterimol/B2: 3.41471  Sterimol/B3: 3.65847
  Sterimol/B4: 5.83519  Sterimol/L: 13.326 
 
 Surface and Volume Properties
  Accessible surface: 460.057  Positive charged surface: 296.463  Negative charged surface: 163.594  Volume: 242.25
  Hydrophobic surface: 333.227  Hydrophilic surface: 126.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03796945
PUBCHEM-ZINC06562952