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NCID-ZINC04809237

 MMsINC code: MMs02409288
Type: Neutral
Formula: C24H29N5O4S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(N=Nc2cc(CCCCCC)c(O)cc2O)cc1
InChI:   InChI=1/C24H29N5O4S/c1-4-5-6-7-8-18-14-21(23(31)15-22(18)30)28-27-19-9-11-20(12-10-19)34(32,33)29-24-13-16(2)25-17(3)26-24/h9-15,30-31H,4-8H2,1-3H3,(H,25,26,29)/b28-27+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.593 g/mol  logS: -6.47199  SlogP: 5.84361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940327  Sterimol/B1: 2.16694  Sterimol/B2: 4.1723  Sterimol/B3: 6.84507
  Sterimol/B4: 9.66736  Sterimol/L: 20.3689 
 
 Surface and Volume Properties
  Accessible surface: 823.103  Positive charged surface: 517.76  Negative charged surface: 305.342  Volume: 450
  Hydrophobic surface: 601.594  Hydrophilic surface: 221.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.