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ENAMINE-ZINC03437579

 MMsINC code: MMs01441735
Type: Neutral
Formula: C20H30N2O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C20H30N2O5S/c1-4-22(5-2)28(25,26)17-12-10-16(11-13-17)20(24)27-14-19(23)21-18-9-7-6-8-15(18)3/h10-13,15,18H,4-9,14H2,1-3H3,(H,21,23)/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.535 g/mol  logS: -4.18007  SlogP: 2.5688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474537  Sterimol/B1: 2.54321  Sterimol/B2: 3.37776  Sterimol/B3: 5.32498
  Sterimol/B4: 7.06943  Sterimol/L: 21.1732 
 
 Surface and Volume Properties
  Accessible surface: 704.133  Positive charged surface: 465.955  Negative charged surface: 238.178  Volume: 389.625
  Hydrophobic surface: 512.881  Hydrophilic surface: 191.252
 
 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.