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PUBCHEM-ZINC02760868

 MMsINC code: MMs02918516
Type: Neutral
Formula: C16H19IN4O3S
SMILES:   Ic1cn[nH]c1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChI:   InChI=1/C16H19IN4O3S/c17-14-11-18-20-15(14)16(22)19-12-5-7-13(8-6-12)25(23,24)21-9-3-1-2-4-10-21/h5-8,11H,1-4,9-10H2,(H,18,20)(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.323 g/mol  logS: -3.80483  SlogP: 2.8313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425097  Sterimol/B1: 3.61812  Sterimol/B2: 3.81924  Sterimol/B3: 4.42335
  Sterimol/B4: 4.83266  Sterimol/L: 18.7018 
 
 Surface and Volume Properties
  Accessible surface: 612.096  Positive charged surface: 335.121  Negative charged surface: 276.975  Volume: 341
  Hydrophobic surface: 473.949  Hydrophilic surface: 138.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.