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PUBCHEM-ZINC04607731

 MMsINC code: MMs03140982
Type: Neutral
Formula: C22H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)-c1ccccc1)C(CC)C
InChI:   InChI=1/C22H23N3O2S/c1-3-16(2)25(15-20(26)24-22-23-13-14-28-22)21(27)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-14,16H,3,15H2,1-2H3,(H,23,24,26)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=199.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -6.17539  SlogP: 4.6895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798971  Sterimol/B1: 2.43433  Sterimol/B2: 2.78419  Sterimol/B3: 5.289
  Sterimol/B4: 11.4114  Sterimol/L: 17.6564 
 
 Surface and Volume Properties
  Accessible surface: 651.605  Positive charged surface: 372.952  Negative charged surface: 269.6  Volume: 374.25
  Hydrophobic surface: 522.554  Hydrophilic surface: 129.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.