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PUBCHEM-ZINC00326809

 MMsINC code: MMs02655259
Type: Neutral
Formula: C14H21N3O2S
SMILES:   s1c(cnc1NC(=O)CN(CC1CC1)C(=O)C(C)C)C
InChI:   InChI=1/C14H21N3O2S/c1-9(2)13(19)17(7-11-4-5-11)8-12(18)16-14-15-6-10(3)20-14/h6,9,11H,4-5,7-8H2,1-3H3,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.407 g/mol  logS: -2.47792  SlogP: 2.28462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776755  Sterimol/B1: 3.37499  Sterimol/B2: 3.85088  Sterimol/B3: 4.46636
  Sterimol/B4: 6.54732  Sterimol/L: 16.0828 
 
 Surface and Volume Properties
  Accessible surface: 556.602  Positive charged surface: 372.235  Negative charged surface: 184.367  Volume: 291.125
  Hydrophobic surface: 406.772  Hydrophilic surface: 149.83
 
 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.