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PUBCHEM-ZINC04509175

 MMsINC code: MMs03126844
Type: Neutral
Formula: C14H21N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)CCCC)CC=C)C
InChI:   InChI=1/C14H21N3O2S/c1-4-6-7-13(19)17(8-5-2)10-12(18)16-14-15-9-11(3)20-14/h5,9H,2,4,6-8,10H2,1,3H3,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.407 g/mol  logS: -3.17411  SlogP: 2.59482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538234  Sterimol/B1: 2.34948  Sterimol/B2: 3.31175  Sterimol/B3: 3.53168
  Sterimol/B4: 9.57994  Sterimol/L: 17.34 
 
 Surface and Volume Properties
  Accessible surface: 581.994  Positive charged surface: 386.567  Negative charged surface: 195.426  Volume: 290.75
  Hydrophobic surface: 417.096  Hydrophilic surface: 164.898
 
 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.