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ASINEX-ZINC00085430

 MMsINC code: MMs00072237
Type: Neutral
Formula: C16H24N2O3S
SMILES:   s1cc(nc1NC(=O)CCC1CCCCC1)CC(OCC)=O
InChI:   InChI=1/C16H24N2O3S/c1-2-21-15(20)10-13-11-22-16(17-13)18-14(19)9-8-12-6-4-3-5-7-12/h11-12H,2-10H2,1H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.445 g/mol  logS: -5.18008  SlogP: 3.54767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0194813  Sterimol/B1: 2.5092  Sterimol/B2: 2.9936  Sterimol/B3: 3.09186
  Sterimol/B4: 7.04113  Sterimol/L: 20.0929 
 
 Surface and Volume Properties
  Accessible surface: 618.645  Positive charged surface: 446.185  Negative charged surface: 172.46  Volume: 313.25
  Hydrophobic surface: 491.277  Hydrophilic surface: 127.368
 
 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.