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NIH-ZINC06577528

 MMsINC code: MMs02541838
Type: Neutral
Formula: C23H21N5O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)N1CCn2c3c(nc12)cccc3)c1c2ncccc2ccc1
InChI:   InChI=1/C23H21N5O3S/c29-22(27-15-14-26-18-9-2-1-8-17(18)25-23(26)27)19-10-5-13-28(19)32(30,31)20-11-3-6-16-7-4-12-24-21(16)20/h1-4,6-9,11-12,19H,5,10,13-15H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.519 g/mol  logS: -5.39409  SlogP: 3.0508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202751  Sterimol/B1: 2.50358  Sterimol/B2: 2.51874  Sterimol/B3: 6.34294
  Sterimol/B4: 8.13783  Sterimol/L: 16.1477 
 
 Surface and Volume Properties
  Accessible surface: 675.405  Positive charged surface: 423.016  Negative charged surface: 247.201  Volume: 396.25
  Hydrophobic surface: 591.312  Hydrophilic surface: 84.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.