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CHEMDIV-ZINC04801051

 MMsINC code: MMs00957945
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NCCn1c2c(cc1C)cccc2
InChI:   InChI=1/C22H25N3O3S/c1-17-16-19-6-2-3-7-21(19)25(17)15-12-23-22(26)18-8-10-20(11-9-18)29(27,28)24-13-4-5-14-24/h2-3,6-11,16H,4-5,12-15H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -4.28859  SlogP: 3.43062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450469  Sterimol/B1: 1.98987  Sterimol/B2: 3.05485  Sterimol/B3: 4.92065
  Sterimol/B4: 8.5112  Sterimol/L: 19.7454 
 
 Surface and Volume Properties
  Accessible surface: 698.879  Positive charged surface: 414.273  Negative charged surface: 279.042  Volume: 388.875
  Hydrophobic surface: 592.654  Hydrophilic surface: 106.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.