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PUBCHEM-ZINC06635133

 MMsINC code: MMs03831635
Type: Neutral
Formula: C16H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(C)(C)C)C(=O)CCCCCC
InChI:   InChI=1/C16H27N3O2S/c1-5-6-7-8-9-14(21)19(16(2,3)4)12-13(20)18-15-17-10-11-22-15/h10-11H,5-9,12H2,1-4H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.477 g/mol  logS: -4.37656  SlogP: 3.6791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822488  Sterimol/B1: 3.35185  Sterimol/B2: 3.62693  Sterimol/B3: 6.37335
  Sterimol/B4: 7.05179  Sterimol/L: 15.6764 
 
 Surface and Volume Properties
  Accessible surface: 615.883  Positive charged surface: 430.815  Negative charged surface: 185.068  Volume: 329.25
  Hydrophobic surface: 469.302  Hydrophilic surface: 146.581
 
 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.