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CHEMBRIDGE-ZINC04758512

 MMsINC code: MMs00785983
Type: Neutral
Formula: C23H20N4O2S
SMILES:   s1cccc1C(=O)N\C(=C/c1cccnc1)\C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H20N4O2S/c28-22(25-11-9-17-15-26-19-7-2-1-6-18(17)19)20(13-16-5-3-10-24-14-16)27-23(29)21-8-4-12-30-21/h1-8,10,12-15,26H,9,11H2,(H,25,28)(H,27,29)/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.505 g/mol  logS: -4.71065  SlogP: 3.75417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452642  Sterimol/B1: 2.9273  Sterimol/B2: 3.84644  Sterimol/B3: 3.93856
  Sterimol/B4: 11.2388  Sterimol/L: 16.8842 
 
 Surface and Volume Properties
  Accessible surface: 691.202  Positive charged surface: 399.114  Negative charged surface: 288.089  Volume: 389.5
  Hydrophobic surface: 568.768  Hydrophilic surface: 122.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.