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ENAMINE-ZINC03476151

 MMsINC code: MMs01463646
Type: Neutral
Formula: C22H22N4O3S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C(=O)N\N=C\c1ccncc1)C)c1ccc(cc1)C
InChI:   InChI=1/C22H22N4O3S/c1-17-3-9-21(10-4-17)30(28,29)26(2)16-19-5-7-20(8-6-19)22(27)25-24-15-18-11-13-23-14-12-18/h3-15H,16H2,1-2H3,(H,25,27)/b24-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -4.43539  SlogP: 3.24102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223315  Sterimol/B1: 2.9956  Sterimol/B2: 3.07792  Sterimol/B3: 4.47743
  Sterimol/B4: 6.13283  Sterimol/L: 23.542 
 
 Surface and Volume Properties
  Accessible surface: 711.726  Positive charged surface: 446.276  Negative charged surface: 265.45  Volume: 395.25
  Hydrophobic surface: 566.511  Hydrophilic surface: 145.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.