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ENAMINE-ZINC06859557

 MMsINC code: MMs01707113
Type: Neutral
Formula: C20H30N2O4S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(ccc1)C(=O)N(C)C1CCCCC1
InChI:   InChI=1/C20H30N2O4S/c1-15-13-22(14-16(2)26-15)27(24,25)19-11-7-8-17(12-19)20(23)21(3)18-9-5-4-6-10-18/h7-8,11-12,15-16,18H,4-6,9-10,13-14H2,1-3H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.536 g/mol  logS: -3.75562  SlogP: 2.8892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100296  Sterimol/B1: 1.969  Sterimol/B2: 4.23941  Sterimol/B3: 4.96437
  Sterimol/B4: 9.03565  Sterimol/L: 16.3259 
 
 Surface and Volume Properties
  Accessible surface: 635.744  Positive charged surface: 442.743  Negative charged surface: 193.001  Volume: 377.25
  Hydrophobic surface: 500.536  Hydrophilic surface: 135.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.