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PUBCHEM-ZINC00326861

 MMsINC code: MMs02655285
Type: Neutral
Formula: C14H19N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CC1)CC1OCCC1
InChI:   InChI=1/C14H19N3O3S/c18-12(16-14-15-5-7-21-14)9-17(13(19)10-3-4-10)8-11-2-1-6-20-11/h5,7,10-11H,1-4,6,8-9H2,(H,15,16,18)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.39 g/mol  logS: -2.1288  SlogP: 1.4992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861612  Sterimol/B1: 2.51773  Sterimol/B2: 3.23579  Sterimol/B3: 4.70076
  Sterimol/B4: 7.44715  Sterimol/L: 15.9544 
 
 Surface and Volume Properties
  Accessible surface: 561.173  Positive charged surface: 384.586  Negative charged surface: 176.587  Volume: 288.625
  Hydrophobic surface: 439.084  Hydrophilic surface: 122.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.