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IFLAB-ZINC02709469

 MMsINC code: MMs01997943
Type: Neutral
Formula: C23H20N4O3S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)Cc2c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C23H20N4O3S/c1-16-13-14-24-23(25-16)27-31(29,30)20-11-9-19(10-12-20)26-22(28)15-18-7-4-6-17-5-2-3-8-21(17)18/h2-14H,15H2,1H3,(H,26,28)(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.504 g/mol  logS: -6.77405  SlogP: 3.92019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765745  Sterimol/B1: 2.79128  Sterimol/B2: 3.3364  Sterimol/B3: 5.89965
  Sterimol/B4: 6.85735  Sterimol/L: 19.9575 
 
 Surface and Volume Properties
  Accessible surface: 696.471  Positive charged surface: 397.954  Negative charged surface: 290.406  Volume: 393.375
  Hydrophobic surface: 555.308  Hydrophilic surface: 141.163
 
 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.