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IBS-ZINC00792110

 MMsINC code: MMs01758082
Type: Neutral
Formula: C21H22N6O2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNc1ncnc2n(ncc12)-c1ccc(cc1C)C
InChI:   InChI=1/C21H22N6O2S/c1-14-3-8-19(15(2)11-14)27-21-18(12-26-27)20(24-13-25-21)23-10-9-16-4-6-17(7-5-16)30(22,28)29/h3-8,11-13H,9-10H2,1-2H3,(H2,22,28,29)(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.513 g/mol  logS: -5.85092  SlogP: 2.73431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246034  Sterimol/B1: 3.13431  Sterimol/B2: 3.61095  Sterimol/B3: 3.91917
  Sterimol/B4: 5.62926  Sterimol/L: 23.4048 
 
 Surface and Volume Properties
  Accessible surface: 708.512  Positive charged surface: 440.044  Negative charged surface: 264.115  Volume: 387.125
  Hydrophobic surface: 496.766  Hydrophilic surface: 211.746
 
 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


MMs01758083
IBS-ZINC00792110