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COMGENEX-ZINC04827445

 MMsINC code: MMs01163896
Type: Neutral
Formula: C16H28N4O2S
SMILES:   s1cc(nc1NC(=O)CN(CCC(C)C)C(=O)NCCCC)C
InChI:   InChI=1/C16H28N4O2S/c1-5-6-8-17-16(22)20(9-7-12(2)3)10-14(21)19-15-18-13(4)11-23-15/h11-12H,5-10H2,1-4H3,(H,17,22)(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.492 g/mol  logS: -3.88315  SlogP: 3.24782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640102  Sterimol/B1: 2.38343  Sterimol/B2: 3.20376  Sterimol/B3: 4.40198
  Sterimol/B4: 10.1278  Sterimol/L: 18.3997 
 
 Surface and Volume Properties
  Accessible surface: 655.044  Positive charged surface: 451.92  Negative charged surface: 203.124  Volume: 342
  Hydrophobic surface: 496.026  Hydrophilic surface: 159.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.