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COMGENEX-ZINC04591908

 MMsINC code: MMs01151039
Type: Neutral
Formula: C15H25N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C(C)(C)C)CCCC)C
InChI:   InChI=1/C15H25N3O2S/c1-6-7-8-18(13(20)15(3,4)5)9-12(19)17-14-16-11(2)10-21-14/h10H,6-9H2,1-5H3,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.45 g/mol  logS: -3.09518  SlogP: 3.06482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853767  Sterimol/B1: 2.31525  Sterimol/B2: 3.08635  Sterimol/B3: 4.10614
  Sterimol/B4: 8.81628  Sterimol/L: 16.6571 
 
 Surface and Volume Properties
  Accessible surface: 579.466  Positive charged surface: 381.452  Negative charged surface: 198.014  Volume: 308.125
  Hydrophobic surface: 432.096  Hydrophilic surface: 147.37
 
 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.