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NIH-ZINC06577499

 MMsINC code: MMs02541811
Type: Neutral
Formula: C23H20N6O2S
SMILES:   s1cccc1-c1nc2n(n1)C(C(C(=O)Nc1ccccc1OC)=C(N2)C)c1cccnc1
InChI:   InChI=1/C23H20N6O2S/c1-14-19(22(30)26-16-8-3-4-9-17(16)31-2)20(15-7-5-11-24-13-15)29-23(25-14)27-21(28-29)18-10-6-12-32-18/h3-13,20H,1-2H3,(H,26,30)(H,25,27,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.519 g/mol  logS: -5.87753  SlogP: 4.4333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094459  Sterimol/B1: 2.47636  Sterimol/B2: 4.34313  Sterimol/B3: 4.8947
  Sterimol/B4: 9.11988  Sterimol/L: 19.3964 
 
 Surface and Volume Properties
  Accessible surface: 710.685  Positive charged surface: 427.756  Negative charged surface: 282.929  Volume: 405.375
  Hydrophobic surface: 601.595  Hydrophilic surface: 109.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.