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COMGENEX-ZINC04511105

 MMsINC code: MMs01143647
Type: Neutral
Formula: C15H25N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C(C)C)CCCCC)C
InChI:   InChI=1/C15H25N3O2S/c1-5-6-7-8-18(14(20)11(2)3)9-13(19)17-15-16-12(4)10-21-15/h10-11H,5-9H2,1-4H3,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.45 g/mol  logS: -3.40863  SlogP: 3.06482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07647  Sterimol/B1: 2.41916  Sterimol/B2: 3.51811  Sterimol/B3: 3.68178
  Sterimol/B4: 9.37791  Sterimol/L: 17.6276 
 
 Surface and Volume Properties
  Accessible surface: 606.023  Positive charged surface: 409.147  Negative charged surface: 196.877  Volume: 314.5
  Hydrophobic surface: 458.61  Hydrophilic surface: 147.413
 
 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.