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PUBCHEM-ZINC04795275

 MMsINC code: MMs03172234
Type: Neutral
Formula: C14H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCC)CCCCC
InChI:   InChI=1/C14H23N3O2S/c1-3-5-6-9-17(13(19)7-4-2)11-12(18)16-14-15-8-10-20-14/h8,10H,3-7,9,11H2,1-2H3,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.423 g/mol  logS: -3.40869  SlogP: 2.9005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798524  Sterimol/B1: 2.32476  Sterimol/B2: 3.15578  Sterimol/B3: 4.31118
  Sterimol/B4: 10.2111  Sterimol/L: 16.6478 
 
 Surface and Volume Properties
  Accessible surface: 583.169  Positive charged surface: 408.022  Negative charged surface: 175.147  Volume: 296.375
  Hydrophobic surface: 438.484  Hydrophilic surface: 144.685
 
 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.