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CHEMDIV-ZINC06819173

 MMsINC code: MMs01042682
Type: Neutral
Formula: C20H25N3O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)N1CCC(CC1)C
InChI:   InChI=1/C20H25N3O3S/c1-15-7-10-22(11-8-15)20(24)19-13-17(14-21(19)2)27(25,26)23-12-9-16-5-3-4-6-18(16)23/h3-6,13-15H,7-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -3.10583  SlogP: 3.00777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126908  Sterimol/B1: 2.83999  Sterimol/B2: 3.39634  Sterimol/B3: 5.57802
  Sterimol/B4: 9.42564  Sterimol/L: 14.3983 
 
 Surface and Volume Properties
  Accessible surface: 618.209  Positive charged surface: 422.663  Negative charged surface: 195.546  Volume: 361.25
  Hydrophobic surface: 500.791  Hydrophilic surface: 117.418
 
 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.