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PUBCHEM-ZINC04590375

 MMsINC code: MMs03138559
Type: Neutral
Formula: C21H30N2O4S
SMILES:   S1CC(N(C(=O)CC)C1c1cc(OC)c(OC)cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C21H30N2O4S/c1-4-19(24)23-16(20(25)22-15-8-6-5-7-9-15)13-28-21(23)14-10-11-17(26-2)18(12-14)27-3/h10-12,15-16,21H,4-9,13H2,1-3H3,(H,22,25)/t16-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.547 g/mol  logS: -4.40007  SlogP: 3.6008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124079  Sterimol/B1: 2.19229  Sterimol/B2: 4.6022  Sterimol/B3: 5.67465
  Sterimol/B4: 7.41609  Sterimol/L: 18.3783 
 
 Surface and Volume Properties
  Accessible surface: 686.899  Positive charged surface: 530.997  Negative charged surface: 155.903  Volume: 392.25
  Hydrophobic surface: 570.247  Hydrophilic surface: 116.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.