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PUBCHEM-ZINC00321982

 MMsINC code: MMs02653617
Type: Neutral
Formula: C16H28N4O2S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)NC(C)(C)C)C(=O)NC(C)C
InChI:   InChI=1/C16H28N4O2S/c1-10(2)17-14(21)12-9-23-13(18-12)8-20(11(3)4)15(22)19-16(5,6)7/h9-11H,8H2,1-7H3,(H,17,21)(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.492 g/mol  logS: -2.55721  SlogP: 3.2662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103874  Sterimol/B1: 3.61452  Sterimol/B2: 3.74095  Sterimol/B3: 3.92881
  Sterimol/B4: 7.80833  Sterimol/L: 14.888 
 
 Surface and Volume Properties
  Accessible surface: 601.947  Positive charged surface: 401.398  Negative charged surface: 200.548  Volume: 339.5
  Hydrophobic surface: 420.293  Hydrophilic surface: 181.654
 
 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.