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PUBCHEM-ZINC00321962

 MMsINC code: MMs02653610
Type: Neutral
Formula: C16H25N3O2S
SMILES:   s1cc(nc1CN(C(=O)C1CCC1)C(C)C)C(=O)NC(C)C
InChI:   InChI=1/C16H25N3O2S/c1-10(2)17-15(20)13-9-22-14(18-13)8-19(11(3)4)16(21)12-6-5-7-12/h9-12H,5-8H2,1-4H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.461 g/mol  logS: -2.55844  SlogP: 3.0848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120214  Sterimol/B1: 2.08302  Sterimol/B2: 5.25879  Sterimol/B3: 5.54064
  Sterimol/B4: 5.69696  Sterimol/L: 14.844 
 
 Surface and Volume Properties
  Accessible surface: 551.228  Positive charged surface: 269.787  Negative charged surface: 163.592  Volume: 320
  Hydrophobic surface: 419.781  Hydrophilic surface: 131.447
 
 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.