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ANALYTICONDISCOVERY-ZINC03841411

 MMsINC code: MMs00028224
Type: Neutral
Formula: C24H24N4O5S
SMILES:   S(=O)(=O)(NC1=CC=C2N(CC3CC2CN(C3)C(=O)c2ncccc2)C1=O)c1ccc(OC
)cc1
InChI:   InChI=1/C24H24N4O5S/c1-33-18-5-7-19(8-6-18)34(31,32)26-21-9-10-22-17-12-16(14-28(22)24(21)30)13-27(15-17)23(29)20-4-2-3-11-25-20/h2-11,16-17,26H,12-15H2,1H3/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=161.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.545 g/mol  logS: -3.69292  SlogP: 1.7706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231158  Sterimol/B1: 2.85566  Sterimol/B2: 4.73016  Sterimol/B3: 7.04768
  Sterimol/B4: 7.55448  Sterimol/L: 14.6873 
 
 Surface and Volume Properties
  Accessible surface: 666.902  Positive charged surface: 444.258  Negative charged surface: 222.644  Volume: 421.375
  Hydrophobic surface: 517.375  Hydrophilic surface: 149.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.