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ENAMINE-ZINC03480355

 MMsINC code: MMs01465727
Type: Neutral
Formula: C22H18N4O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)COc2cc3c(cc2)cccc3)cc1
InChI:   InChI=1/C22H18N4O4S/c27-21(15-30-19-9-6-16-4-1-2-5-17(16)14-19)25-18-7-10-20(11-8-18)31(28,29)26-22-23-12-3-13-24-22/h1-14H,15H2,(H,25,27)(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.476 g/mol  logS: -6.47601  SlogP: 3.4481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164284  Sterimol/B1: 3.27164  Sterimol/B2: 3.98603  Sterimol/B3: 4.44863
  Sterimol/B4: 5.75062  Sterimol/L: 22.4919 
 
 Surface and Volume Properties
  Accessible surface: 702.489  Positive charged surface: 396.523  Negative charged surface: 294.895  Volume: 382.5
  Hydrophobic surface: 531.305  Hydrophilic surface: 171.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.