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IFLAB-ZINC02690403

 MMsINC code: MMs01993820
Type: Neutral
Formula: C24H20N4O4S
SMILES:   S=C1Nc2c([nH]c3c2cc(OC)cc3)C(=O)N1Cc1ccc(cc1)C(=O)NCc1occc1
InChI:   InChI=1/C24H20N4O4S/c1-31-16-8-9-19-18(11-16)20-21(26-19)23(30)28(24(33)27-20)13-14-4-6-15(7-5-14)22(29)25-12-17-3-2-10-32-17/h2-11,26H,12-13H2,1H3,(H,25,29)(H,27,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.514 g/mol  logS: -6.99357  SlogP: 4.5851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066722  Sterimol/B1: 2.70716  Sterimol/B2: 3.78826  Sterimol/B3: 5.8351
  Sterimol/B4: 8.75303  Sterimol/L: 21.3113 
 
 Surface and Volume Properties
  Accessible surface: 738.509  Positive charged surface: 411.228  Negative charged surface: 321.34  Volume: 411.75
  Hydrophobic surface: 522.054  Hydrophilic surface: 216.455
 
 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.