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ASINEX-ZINC00029140

 MMsINC code: MMs00059662
Type: Neutral
Formula: C13H18N2O3S
SMILES:   S(=O)(=O)(NC1CCCC1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C13H18N2O3S/c1-10(16)14-11-6-8-13(9-7-11)19(17,18)15-12-4-2-3-5-12/h6-9,12,15H,2-5H2,1H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.364 g/mol  logS: -2.38823  SlogP: 1.8659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795201  Sterimol/B1: 3.14679  Sterimol/B2: 3.20751  Sterimol/B3: 3.8476
  Sterimol/B4: 5.93573  Sterimol/L: 16.119 
 
 Surface and Volume Properties
  Accessible surface: 504.112  Positive charged surface: 313.853  Negative charged surface: 190.259  Volume: 259
  Hydrophobic surface: 379.39  Hydrophilic surface: 124.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.