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COMGENEX-ZINC04878708

 MMsINC code: MMs01165653
Type: Neutral
Formula: C14H25N3O3S2
SMILES:   s1cc(nc1CN(S(=O)(=O)C)CCCC)C(=O)NCCCC
InChI:   InChI=1/C14H25N3O3S2/c1-4-6-8-15-14(18)12-11-21-13(16-12)10-17(9-7-5-2)22(3,19)20/h11H,4-10H2,1-3H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.504 g/mol  logS: -2.33138  SlogP: 2.5011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405143  Sterimol/B1: 2.8385  Sterimol/B2: 3.15621  Sterimol/B3: 4.075
  Sterimol/B4: 7.38776  Sterimol/L: 19.522 
 
 Surface and Volume Properties
  Accessible surface: 618.733  Positive charged surface: 393.667  Negative charged surface: 225.066  Volume: 327.5
  Hydrophobic surface: 459.9  Hydrophilic surface: 158.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.