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CHEMDIV-ZINC00645572

 MMsINC code: MMs00856397
Type: Neutral
Formula: C24H22N6O3S
SMILES:   s1cccc1-c1nc2n(n1)C(C(C(=O)Nc1cccnc1)=C(N2)C)c1cc(OC)c(OC)cc
1
InChI:   InChI=1/C24H22N6O3S/c1-14-20(23(31)27-16-6-4-10-25-13-16)21(15-8-9-17(32-2)18(12-15)33-3)30-24(26-14)28-22(29-30)19-7-5-11-34-19/h4-13,21H,1-3H3,(H,27,31)(H,26,28,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.545 g/mol  logS: -5.92791  SlogP: 4.4419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189588  Sterimol/B1: 2.34232  Sterimol/B2: 3.42029  Sterimol/B3: 6.12296
  Sterimol/B4: 10.6657  Sterimol/L: 19.4031 
 
 Surface and Volume Properties
  Accessible surface: 742.581  Positive charged surface: 488.689  Negative charged surface: 253.892  Volume: 429.625
  Hydrophobic surface: 619.824  Hydrophilic surface: 122.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.