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CHEMDIV-ZINC06819135

 MMsINC code: MMs01042644
Type: Neutral
Formula: C21H27N3O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)NC1CCCCCC1
InChI:   InChI=1/C21H27N3O3S/c1-23-15-18(14-20(23)21(25)22-17-9-4-2-3-5-10-17)28(26,27)24-13-12-16-8-6-7-11-19(16)24/h6-8,11,14-15,17H,2-5,9-10,12-13H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -3.92881  SlogP: 3.58827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611873  Sterimol/B1: 2.29727  Sterimol/B2: 2.75287  Sterimol/B3: 5.73246
  Sterimol/B4: 8.3502  Sterimol/L: 18.5433 
 
 Surface and Volume Properties
  Accessible surface: 659.195  Positive charged surface: 445.282  Negative charged surface: 213.913  Volume: 378.5
  Hydrophobic surface: 558.02  Hydrophilic surface: 101.175
 
 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.