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IFLAB-ZINC04304787

 MMsINC code: MMs02037889
Type: Neutral
Formula: C14H19N3O3S
SMILES:   S(=O)(=O)(C)c1nc2c(n1CC(=O)N(CC)CC)cccc2
InChI:   InChI=1/C14H19N3O3S/c1-4-16(5-2)13(18)10-17-12-9-7-6-8-11(12)15-14(17)21(3,19)20/h6-9H,4-5,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.39 g/mol  logS: -3.16202  SlogP: 1.5746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187478  Sterimol/B1: 2.4803  Sterimol/B2: 5.22287  Sterimol/B3: 5.44976
  Sterimol/B4: 5.72719  Sterimol/L: 12.8673 
 
 Surface and Volume Properties
  Accessible surface: 516.714  Positive charged surface: 304.189  Negative charged surface: 212.525  Volume: 285.875
  Hydrophobic surface: 382.379  Hydrophilic surface: 134.335
 
 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.