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ENAMINE-ZINC06416604

 MMsINC code: MMs01663017
Type: Neutral
Formula: C20H26N2O4S2
SMILES:   s1cccc1S(=O)(=O)N(CC(=O)NC1CCCCC1C)c1ccccc1OC
InChI:   InChI=1/C20H26N2O4S2/c1-15-8-3-4-9-16(15)21-19(23)14-22(17-10-5-6-11-18(17)26-2)28(24,25)20-12-7-13-27-20/h5-7,10-13,15-16H,3-4,8-9,14H2,1-2H3,(H,21,23)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.57 g/mol  logS: -4.98317  SlogP: 3.6469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233553  Sterimol/B1: 4.16997  Sterimol/B2: 4.66162  Sterimol/B3: 5.41554
  Sterimol/B4: 7.40422  Sterimol/L: 13.2621 
 
 Surface and Volume Properties
  Accessible surface: 617.612  Positive charged surface: 391.24  Negative charged surface: 226.372  Volume: 386.375
  Hydrophobic surface: 533.82  Hydrophilic surface: 83.792
 
 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.