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ENAMINE-ZINC03528501

 MMsINC code: MMs01492497
Type: Neutral
Formula: C19H30N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NC(CCCC(C)C)C
InChI:   InChI=1/C19H30N2O4S/c1-15(2)6-4-7-16(3)20-19(22)17-8-5-9-18(14-17)26(23,24)21-10-12-25-13-11-21/h5,8-9,14-16H,4,6-7,10-13H2,1-3H3,(H,20,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.525 g/mol  logS: -4.65312  SlogP: 2.6521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547111  Sterimol/B1: 2.26342  Sterimol/B2: 3.55029  Sterimol/B3: 5.81135
  Sterimol/B4: 6.57664  Sterimol/L: 19.4959 
 
 Surface and Volume Properties
  Accessible surface: 681.339  Positive charged surface: 468.699  Negative charged surface: 212.64  Volume: 370.875
  Hydrophobic surface: 518.966  Hydrophilic surface: 162.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.