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COMGENEX-ZINC05097574

MMsINC code: MMs01175272

Type: Neutral
Formula: C15H25N3O2S
SMILES:   s1cc(nc1CN(C(=O)C(C)C)CCC)C(=O)NCCC
InChI:   InChI=1/C15H25N3O2S/c1-5-7-16-14(19)12-10-21-13(17-12)9-18(8-6-2)15(20)11(3)4/h10-11H,5-9H2,1-4H3,(H,16,19)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.4238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.45 g/mol  logS: -1.89438  SlogP: 2.9439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487427  Sterimol/B1: 3.22768  Sterimol/B2: 3.41395  Sterimol/B3: 4.01713
  Sterimol/B4: 6.91736  Sterimol/L: 17.0768 
 
 Surface and Volume Properties
  Accessible surface: 595.957  Positive charged surface: 399.511  Negative charged surface: 196.446  Volume: 311.5
  Hydrophobic surface: 438.741  Hydrophilic surface: 157.216
 
 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.