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PUBCHEM-ZINC06239386

 MMsINC code: MMs03630628
Type: Neutral
Formula: C21H29N3O5S
SMILES:   S=C(N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)CCCO)NCC1OCCC1
InChI:   InChI=1/C21H29N3O5S/c1-27-18-10-14-9-15(20(26)23-17(14)11-19(18)28-2)13-24(6-4-7-25)21(30)22-12-16-5-3-8-29-16/h9-11,16,25H,3-8,12-13H2,1-2H3,(H,22,30)(H,23,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.545 g/mol  logS: -4.38117  SlogP: 1.7772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837101  Sterimol/B1: 2.3558  Sterimol/B2: 3.18517  Sterimol/B3: 5.76261
  Sterimol/B4: 10.2488  Sterimol/L: 18.6485 
 
 Surface and Volume Properties
  Accessible surface: 740.135  Positive charged surface: 573.736  Negative charged surface: 166.399  Volume: 406.125
  Hydrophobic surface: 550.414  Hydrophilic surface: 189.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.