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ENAMINE-ZINC03217643

 MMsINC code: MMs01311232
Type: Neutral
Formula: C25H23N5O5S2
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(c
cc1C)C
InChI:   InChI=1/C25H23N5O5S2/c1-17-8-9-18(2)23(16-17)37(34,35)29-22-7-4-3-6-21(22)24(31)28-19-10-12-20(13-11-19)36(32,33)30-25-26-14-5-15-27-25/h3-16,29H,1-2H3,(H,28,31)(H,26,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.621 g/mol  logS: -6.81754  SlogP: 3.94734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382545  Sterimol/B1: 2.95388  Sterimol/B2: 4.81046  Sterimol/B3: 5.10388
  Sterimol/B4: 6.61967  Sterimol/L: 22.3911 
 
 Surface and Volume Properties
  Accessible surface: 777.191  Positive charged surface: 425.321  Negative charged surface: 351.87  Volume: 459
  Hydrophobic surface: 572.04  Hydrophilic surface: 205.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.