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CHEMDIV-ZINC04929753

 MMsINC code: MMs00969513
Type: Neutral
Formula: C17H22N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N(Cc1ccccc1)C)c1nc[nH]c1
InChI:   InChI=1/C17H22N4O3S/c1-20(12-14-5-3-2-4-6-14)17(22)15-7-9-21(10-8-15)25(23,24)16-11-18-13-19-16/h2-6,11,13,15H,7-10,12H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.454 g/mol  logS: -2.35726  SlogP: 1.7354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145241  Sterimol/B1: 2.54729  Sterimol/B2: 3.09623  Sterimol/B3: 4.71568
  Sterimol/B4: 7.8153  Sterimol/L: 14.3421 
 
 Surface and Volume Properties
  Accessible surface: 585.025  Positive charged surface: 398.188  Negative charged surface: 186.837  Volume: 333.125
  Hydrophobic surface: 440.187  Hydrophilic surface: 144.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.