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ENAMINE-ZINC02627618

 MMsINC code: MMs01259936
Type: Neutral
Formula: C20H24N2O4S
SMILES:   s1c2c(nc1CCCC(OCC(=O)NC(=O)C1CCCCC1)=O)cccc2
InChI:   InChI=1/C20H24N2O4S/c23-17(22-20(25)14-7-2-1-3-8-14)13-26-19(24)12-6-11-18-21-15-9-4-5-10-16(15)27-18/h4-5,9-10,14H,1-3,6-8,11-13H2,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=53.9301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.488 g/mol  logS: -4.8431  SlogP: 3.38527  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0212674  Sterimol/B1: 2.7496  Sterimol/B2: 3.09713  Sterimol/B3: 4.99239
  Sterimol/B4: 5.26075  Sterimol/L: 23.6483 
 
 Surface and Volume Properties
  Accessible surface: 698.15  Positive charged surface: 458.837  Negative charged surface: 239.313  Volume: 364.375
  Hydrophobic surface: 566.397  Hydrophilic surface: 131.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.