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ENAMINE-ZINC03164183

 MMsINC code: MMs01291990
Type: Neutral
Formula: C19H28N2O4S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C19H28N2O4S/c1-14-12-21(13-15(2)25-14)26(23,24)18-10-8-16(9-11-18)19(22)20-17-6-4-3-5-7-17/h8-11,14-15,17H,3-7,12-13H2,1-2H3,(H,20,22)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.509 g/mol  logS: -3.86161  SlogP: 2.547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734225  Sterimol/B1: 2.08685  Sterimol/B2: 4.3518  Sterimol/B3: 4.72726
  Sterimol/B4: 7.80375  Sterimol/L: 17.2913 
 
 Surface and Volume Properties
  Accessible surface: 624.907  Positive charged surface: 429.189  Negative charged surface: 195.719  Volume: 359.25
  Hydrophobic surface: 486.798  Hydrophilic surface: 138.109
 
 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.