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PUBCHEM-ZINC04607733

 MMsINC code: MMs03140983
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-/m0/s1

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Potential Energy
Epot(MMFF94)=135.503 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: 0.0789488  Sterimol/B1: 2.31143  Sterimol/B2: 3.17899  Sterimol/B3: 5.40256
  Sterimol/B4: 8.60908  Sterimol/L: 20.5903 
 
 Surface and Volume Properties
  Accessible surface: 652.422  Positive charged surface: 364.353  Negative charged surface: 278.206  Volume: 377.25
  Hydrophobic surface: 529.397  Hydrophilic surface: 123.025
 
 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.