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PUBCHEM-ZINC00321909

 MMsINC code: MMs02653593
Type: Neutral
Formula: C16H21N3O2S
SMILES:   s1cc(nc1N(CC)CC)-c1ccc(NC(=O)COC)cc1
InChI:   InChI=1/C16H21N3O2S/c1-4-19(5-2)16-18-14(11-22-16)12-6-8-13(9-7-12)17-15(20)10-21-3/h6-9,11H,4-5,10H2,1-3H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.429 g/mol  logS: -4.17799  SlogP: 3.2412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250038  Sterimol/B1: 2.27965  Sterimol/B2: 3.12413  Sterimol/B3: 4.22782
  Sterimol/B4: 6.23426  Sterimol/L: 19.5163 
 
 Surface and Volume Properties
  Accessible surface: 592.993  Positive charged surface: 407.024  Negative charged surface: 185.97  Volume: 312.375
  Hydrophobic surface: 470.067  Hydrophilic surface: 122.926
 
 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.