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CHEMBRIDGE-ZINC04163007

 MMsINC code: MMs00764057
Type: Neutral
Formula: C13H18N2O2S
SMILES:   s1c2c(CCCCCC2)c(C(=O)N)c1NC(=O)C
InChI:   InChI=1/C13H18N2O2S/c1-8(16)15-13-11(12(14)17)9-6-4-2-3-5-7-10(9)18-13/h2-7H2,1H3,(H2,14,17)(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.365 g/mol  logS: -3.93071  SlogP: 2.46434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099655  Sterimol/B1: 3.21987  Sterimol/B2: 3.41637  Sterimol/B3: 3.69037
  Sterimol/B4: 5.95134  Sterimol/L: 13.3132 
 
 Surface and Volume Properties
  Accessible surface: 463.043  Positive charged surface: 310.221  Negative charged surface: 152.822  Volume: 245.375
  Hydrophobic surface: 328.737  Hydrophilic surface: 134.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.