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ENAMINE-ZINC03370604

 MMsINC code: MMs01401538
Type: Neutral
Formula: C16H20N2O3S
SMILES:   s1c2c(nc1CCC(OCC(=O)NCCCC)=O)cccc2
InChI:   InChI=1/C16H20N2O3S/c1-2-3-10-17-14(19)11-21-16(20)9-8-15-18-12-6-4-5-7-13(12)22-15/h4-7H,2-3,8-11H2,1H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.413 g/mol  logS: -3.4437  SlogP: 2.68837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0226925  Sterimol/B1: 3.05046  Sterimol/B2: 3.77302  Sterimol/B3: 3.93064
  Sterimol/B4: 4.24078  Sterimol/L: 22.4999 
 
 Surface and Volume Properties
  Accessible surface: 625.632  Positive charged surface: 410.576  Negative charged surface: 215.057  Volume: 307.625
  Hydrophobic surface: 487.921  Hydrophilic surface: 137.711
 
 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.