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ASINEX-ZINC04124856

 MMsINC code: MMs00305799
Type: Neutral
Formula: C12H16N2O2S
SMILES:   S(CC(OC)=O)c1nc(c2CCCCc2n1)C
InChI:   InChI=1/C12H16N2O2S/c1-8-9-5-3-4-6-10(9)14-12(13-8)17-7-11(15)16-2/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.338 g/mol  logS: -3.72125  SlogP: 1.92886  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0243552  Sterimol/B1: 1.969  Sterimol/B2: 2.8778  Sterimol/B3: 3.01871
  Sterimol/B4: 6.89587  Sterimol/L: 15.9136 
 
 Surface and Volume Properties
  Accessible surface: 482.413  Positive charged surface: 348.355  Negative charged surface: 134.057  Volume: 238.875
  Hydrophobic surface: 378.326  Hydrophilic surface: 104.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.