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IFLAB-ZINC04304807

 MMsINC code: MMs02037904
Type: Neutral
Formula: C16H23N3O3S
SMILES:   S(=O)(=O)(C)c1nc2c(n1CC(=O)N(C(C)C)C(C)C)cccc2
InChI:   InChI=1/C16H23N3O3S/c1-11(2)19(12(3)4)15(20)10-18-14-9-7-6-8-13(14)17-16(18)23(5,21)22/h6-9,11-12H,10H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.444 g/mol  logS: -3.81644  SlogP: 2.3516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232662  Sterimol/B1: 2.35647  Sterimol/B2: 5.75051  Sterimol/B3: 6.01933
  Sterimol/B4: 6.28745  Sterimol/L: 13.177 
 
 Surface and Volume Properties
  Accessible surface: 542.292  Positive charged surface: 303.905  Negative charged surface: 238.387  Volume: 315.25
  Hydrophobic surface: 384.668  Hydrophilic surface: 157.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.