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CHEMDIV-ZINC07005049

 MMsINC code: MMs01070584
Type: Neutral
Formula: C22H29N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC1CC1)c1cc2c3CCCCCc3[nH]c2cc1
InChI:   InChI=1/C22H29N3O3S/c26-22(23-16-6-7-16)15-10-12-25(13-11-15)29(27,28)17-8-9-21-19(14-17)18-4-2-1-3-5-20(18)24-21/h8-9,14-16,24H,1-7,10-13H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -4.22618  SlogP: 3.11604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134657  Sterimol/B1: 3.18213  Sterimol/B2: 4.07607  Sterimol/B3: 6.26706
  Sterimol/B4: 7.79184  Sterimol/L: 17.069 
 
 Surface and Volume Properties
  Accessible surface: 677.62  Positive charged surface: 468.021  Negative charged surface: 204.864  Volume: 396.375
  Hydrophobic surface: 513.201  Hydrophilic surface: 164.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.