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ASINEX-ZINC00035547

 MMsINC code: MMs00061341
Type: Neutral
Formula: C13H16N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)C1CC1
InChI:   InChI=1/C13H16N2O2S/c14-11(16)10-8-3-1-2-4-9(8)18-13(10)15-12(17)7-5-6-7/h7H,1-6H2,(H2,14,16)(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.349 g/mol  logS: -3.20177  SlogP: 2.07424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505983  Sterimol/B1: 2.59992  Sterimol/B2: 3.53426  Sterimol/B3: 4.44718
  Sterimol/B4: 5.48481  Sterimol/L: 14.442 
 
 Surface and Volume Properties
  Accessible surface: 483.438  Positive charged surface: 325.156  Negative charged surface: 158.282  Volume: 243.25
  Hydrophobic surface: 312.123  Hydrophilic surface: 171.315
 
 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.