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PUBCHEM-ZINC04796778

 MMsINC code: MMs03172715
Type: Neutral
Formula: C16H25N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)C1CCC1)CCC(C)C)C
InChI:   InChI=1/C16H25N3O2S/c1-11(2)7-8-19(15(21)13-5-4-6-13)10-14(20)18-16-17-9-12(3)22-16/h9,11,13H,4-8,10H2,1-3H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.461 g/mol  logS: -3.82181  SlogP: 3.06482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901031  Sterimol/B1: 2.47115  Sterimol/B2: 3.34336  Sterimol/B3: 3.95107
  Sterimol/B4: 8.31845  Sterimol/L: 16.7412 
 
 Surface and Volume Properties
  Accessible surface: 599.536  Positive charged surface: 311.197  Negative charged surface: 147.787  Volume: 320.375
  Hydrophobic surface: 488.172  Hydrophilic surface: 111.364
 
 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.