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NIH-ZINC06578176

 MMsINC code: MMs02542564
Type: Neutral
Formula: C24H24N4O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC2N(C(=O)c3c2cccc3)c2ncccc2)cc1
InChI:   InChI=1/C24H24N4O3S/c29-24-21-9-3-2-8-20(21)23(28(24)22-10-4-5-15-25-22)26-18-11-13-19(14-12-18)32(30,31)27-16-6-1-7-17-27/h2-5,8-15,23,26H,1,6-7,16-17H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.547 g/mol  logS: -4.56364  SlogP: 4.1228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057065  Sterimol/B1: 2.51363  Sterimol/B2: 3.57107  Sterimol/B3: 4.04027
  Sterimol/B4: 11.3119  Sterimol/L: 18.0549 
 
 Surface and Volume Properties
  Accessible surface: 700.699  Positive charged surface: 440.991  Negative charged surface: 259.708  Volume: 410.75
  Hydrophobic surface: 578.68  Hydrophilic surface: 122.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.