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ENAMINE-ZINC02626265

 MMsINC code: MMs01258987
Type: Neutral
Formula: C24H20N4O3S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)Cc2ccc(cc2)-c2ccccc2)cc1
InChI:   InChI=1/C24H20N4O3S/c29-23(17-18-7-9-20(10-8-18)19-5-2-1-3-6-19)27-21-11-13-22(14-12-21)32(30,31)28-24-25-15-4-16-26-24/h1-16H,17H2,(H,27,29)(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.515 g/mol  logS: -7.00916  SlogP: 4.12557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433818  Sterimol/B1: 3.74265  Sterimol/B2: 3.921  Sterimol/B3: 4.15688
  Sterimol/B4: 6.031  Sterimol/L: 22.6373 
 
 Surface and Volume Properties
  Accessible surface: 722.356  Positive charged surface: 399.767  Negative charged surface: 311.518  Volume: 403.125
  Hydrophobic surface: 572.045  Hydrophilic surface: 150.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.