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CHEMDIV-ZINC03053711

 MMsINC code: MMs00908631
Type: Neutral
Formula: C22H34N2O3S
SMILES:   S(=O)(=O)(NCC1CCC(CC1)C(=O)N1CC(CC(C1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C22H34N2O3S/c1-16-4-10-21(11-5-16)28(26,27)23-13-19-6-8-20(9-7-19)22(25)24-14-17(2)12-18(3)15-24/h4-5,10-11,17-20,23H,6-9,12-15H2,1-3H3/t17-,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.591 g/mol  logS: -3.70978  SlogP: 3.58422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823975  Sterimol/B1: 2.6036  Sterimol/B2: 2.84585  Sterimol/B3: 5.92892
  Sterimol/B4: 7.64423  Sterimol/L: 18.4868 
 
 Surface and Volume Properties
  Accessible surface: 692.694  Positive charged surface: 461.047  Negative charged surface: 231.647  Volume: 402.25
  Hydrophobic surface: 553.834  Hydrophilic surface: 138.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.