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PUBCHEM-ZINC06051072

 MMsINC code: MMs03515574
Type: Neutral
Formula: C16H28N4O2S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)NCCCC)C(=O)NC(C)C
InChI:   InChI=1/C16H28N4O2S/c1-6-7-8-17-16(22)20(12(4)5)9-14-19-13(10-23-14)15(21)18-11(2)3/h10-12H,6-9H2,1-5H3,(H,17,22)(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.492 g/mol  logS: -2.61978  SlogP: 3.2678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441284  Sterimol/B1: 3.04061  Sterimol/B2: 3.11697  Sterimol/B3: 3.52559
  Sterimol/B4: 7.86043  Sterimol/L: 18.6785 
 
 Surface and Volume Properties
  Accessible surface: 628.023  Positive charged surface: 430.301  Negative charged surface: 197.722  Volume: 340.875
  Hydrophobic surface: 457.692  Hydrophilic surface: 170.331
 
 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.