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COMGENEX-ZINC00321946

 MMsINC code: MMs01122403
Type: Neutral
Formula: C16H27N3O2S
SMILES:   s1cc(nc1CN(C(=O)CC)CC(C)C)C(=O)NCC(C)C
InChI:   InChI=1/C16H27N3O2S/c1-6-15(20)19(8-12(4)5)9-14-18-13(10-22-14)16(21)17-7-11(2)3/h10-12H,6-9H2,1-5H3,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.477 g/mol  logS: -2.09615  SlogP: 3.1899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938176  Sterimol/B1: 2.37406  Sterimol/B2: 4.49348  Sterimol/B3: 5.10683
  Sterimol/B4: 7.23156  Sterimol/L: 16.2838 
 
 Surface and Volume Properties
  Accessible surface: 617.697  Positive charged surface: 412.22  Negative charged surface: 205.477  Volume: 330
  Hydrophobic surface: 447.652  Hydrophilic surface: 170.045
 
 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.