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CHEMDIV-ZINC06819152

 MMsINC code: MMs01042661
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)N(CC)c1ccccc1
InChI:   InChI=1/C22H23N3O3S/c1-3-24(18-10-5-4-6-11-18)22(26)21-15-19(16-23(21)2)29(27,28)25-14-13-17-9-7-8-12-20(17)25/h4-12,15-16H,3,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -3.98753  SlogP: 3.80237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887699  Sterimol/B1: 3.98531  Sterimol/B2: 4.0981  Sterimol/B3: 4.18926
  Sterimol/B4: 7.79645  Sterimol/L: 16.8542 
 
 Surface and Volume Properties
  Accessible surface: 637.124  Positive charged surface: 389.43  Negative charged surface: 247.694  Volume: 379
  Hydrophobic surface: 534.388  Hydrophilic surface: 102.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.