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NIH-ZINC03960542

 MMsINC code: MMs02526470
Type: Neutral
Formula: C23H22N6O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(=O)N1CCN(CC1)c1ncccc1)c1ccccc1
InChI:   InChI=1/C23H22N6O3S2/c30-23(29-15-13-28(14-16-29)20-11-4-5-12-24-20)21(17-7-2-1-3-8-17)27-34(31,32)19-10-6-9-18-22(19)26-33-25-18/h1-12,21,27H,13-16H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.6 g/mol  logS: -4.4908  SlogP: 2.5502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121971  Sterimol/B1: 2.64914  Sterimol/B2: 2.78245  Sterimol/B3: 6.48442
  Sterimol/B4: 6.97203  Sterimol/L: 17.8409 
 
 Surface and Volume Properties
  Accessible surface: 664.231  Positive charged surface: 419.333  Negative charged surface: 244.898  Volume: 426.125
  Hydrophobic surface: 479.279  Hydrophilic surface: 184.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.