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PUBCHEM-ZINC06087916

 MMsINC code: MMs03533856
Type: Neutral
Formula: C18H22N4O5S
SMILES:   S(=O)(=O)(NCC(=O)NCC(=O)Nc1ccc(OC)nc1)c1cc(C)c(cc1)C
InChI:   InChI=1/C18H22N4O5S/c1-12-4-6-15(8-13(12)2)28(25,26)21-11-16(23)19-10-17(24)22-14-5-7-18(27-3)20-9-14/h4-9,21H,10-11H2,1-3H3,(H,19,23)(H,22,24)

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Potential Energy
Epot(MMFF94)=81.5971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.463 g/mol  logS: -3.4432  SlogP: 0.74024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398796  Sterimol/B1: 2.30715  Sterimol/B2: 2.56977  Sterimol/B3: 5.29695
  Sterimol/B4: 8.02747  Sterimol/L: 20.7768 
 
 Surface and Volume Properties
  Accessible surface: 700.145  Positive charged surface: 458.267  Negative charged surface: 241.878  Volume: 361.125
  Hydrophobic surface: 490.854  Hydrophilic surface: 209.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.