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ASINEX-ZINC02874991

 MMsINC code: MMs00279979
Type: Neutral
Formula: C13H19NO4S
SMILES:   S(=O)(=O)(NCC(OCC)=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C13H19NO4S/c1-5-18-12(15)8-14-19(16,17)13-10(3)6-9(2)7-11(13)4/h6-7,14H,5,8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.364 g/mol  logS: -2.7531  SlogP: 1.45326  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114995  Sterimol/B1: 2.74586  Sterimol/B2: 3.15402  Sterimol/B3: 5.0828
  Sterimol/B4: 6.18627  Sterimol/L: 15.4351 
 
 Surface and Volume Properties
  Accessible surface: 513.74  Positive charged surface: 311.064  Negative charged surface: 202.676  Volume: 262.875
  Hydrophobic surface: 379.881  Hydrophilic surface: 133.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.