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COMGENEX-ZINC04716939

 MMsINC code: MMs01154629
Type: Neutral
Formula: C16H27N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C(C)(C)C)CCCCC)C
InChI:   InChI=1/C16H27N3O2S/c1-6-7-8-9-19(14(21)16(3,4)5)10-13(20)18-15-17-12(2)11-22-15/h11H,6-10H2,1-5H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.477 g/mol  logS: -3.6104  SlogP: 3.45492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072937  Sterimol/B1: 2.47495  Sterimol/B2: 3.52114  Sterimol/B3: 3.6606
  Sterimol/B4: 9.05654  Sterimol/L: 18.0506 
 
 Surface and Volume Properties
  Accessible surface: 605.673  Positive charged surface: 408.991  Negative charged surface: 196.682  Volume: 326
  Hydrophobic surface: 461.333  Hydrophilic surface: 144.34
 
 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.