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SIAL-ZINC04531679

 MMsINC code: MMs03917941
Type: Neutral
Formula: C24H17N7O2S
SMILES:   s1c2c(nc1N1N=C(NN1c1cc3c(cc1)C(=O)NNC3=O)\C=C\c1ccccc1)cccc2
InChI:   InChI=1/C24H17N7O2S/c32-22-17-12-11-16(14-18(17)23(33)27-26-22)30-28-21(13-10-15-6-2-1-3-7-15)29-31(30)24-25-19-8-4-5-9-20(19)34-24/h1-14H,(H,26,32)(H,27,33)(H,28,29)/b13-10+

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Potential Energy
Epot(MMFF94)=156.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.513 g/mol  logS: -7.06255  SlogP: 3.4576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390423  Sterimol/B1: 4.1551  Sterimol/B2: 4.2644  Sterimol/B3: 5.16672
  Sterimol/B4: 8.86141  Sterimol/L: 19.3732 
 
 Surface and Volume Properties
  Accessible surface: 737.927  Positive charged surface: 399.891  Negative charged surface: 338.036  Volume: 411.25
  Hydrophobic surface: 504.169  Hydrophilic surface: 233.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.