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PUBCHEM-ZINC06203172

 MMsINC code: MMs03610749
Type: Neutral
Formula: C14H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(CC1CC1)C(=O)CCCC
InChI:   InChI=1/C14H21N3O2S/c1-2-3-4-13(19)17(9-11-5-6-11)10-12(18)16-14-15-7-8-20-14/h7-8,11H,2-6,9-10H2,1H3,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.407 g/mol  logS: -2.9932  SlogP: 2.5104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764346  Sterimol/B1: 2.38995  Sterimol/B2: 3.51516  Sterimol/B3: 3.60095
  Sterimol/B4: 9.24779  Sterimol/L: 16.613 
 
 Surface and Volume Properties
  Accessible surface: 569.229  Positive charged surface: 388.294  Negative charged surface: 180.935  Volume: 288
  Hydrophobic surface: 408.299  Hydrophilic surface: 160.93
 
 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.