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IBS-ZINC05150471

 MMsINC code: MMs01924670
Type: Neutral
Formula: C22H23N5O2S
SMILES:   S(=O)(=O)(\N=C(/Nc1nc(cc(n1)C)C)\N1CCc2c1cccc2)c1ccc(cc1)C
InChI:   InChI=1/C22H23N5O2S/c1-15-8-10-19(11-9-15)30(28,29)26-22(25-21-23-16(2)14-17(3)24-21)27-13-12-18-6-4-5-7-20(18)27/h4-11,14H,12-13H2,1-3H3,(H,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.525 g/mol  logS: -6.07695  SlogP: 3.62133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149873  Sterimol/B1: 3.17012  Sterimol/B2: 4.38893  Sterimol/B3: 5.982
  Sterimol/B4: 9.08251  Sterimol/L: 17.5735 
 
 Surface and Volume Properties
  Accessible surface: 685.79  Positive charged surface: 428.299  Negative charged surface: 257.491  Volume: 388.125
  Hydrophobic surface: 629.433  Hydrophilic surface: 56.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.