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NIH-ZINC03960534

 MMsINC code: MMs02526469
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.678 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: 0.1281  Sterimol/B1: 2.38076  Sterimol/B2: 3.19147  Sterimol/B3: 6.97368
  Sterimol/B4: 8.27708  Sterimol/L: 18.6879 
 
 Surface and Volume Properties
  Accessible surface: 686.595  Positive charged surface: 445.138  Negative charged surface: 241.457  Volume: 428.625
  Hydrophobic surface: 483.859  Hydrophilic surface: 202.736
 
 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.