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ENAMINE-ZINC06114850

 MMsINC code: MMs01658394
Type: Neutral
Formula: C21H24N2O4S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C21H24N2O4S/c1-14-6-2-3-9-17(14)23-19(24)13-27-21(26)15-7-4-8-16(12-15)22-20(25)18-10-5-11-28-18/h4-5,7-8,10-12,14,17H,2-3,6,9,13H2,1H3,(H,22,25)(H,23,24)/t14-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=75.9203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -5.38875  SlogP: 3.8521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03993  Sterimol/B1: 2.02267  Sterimol/B2: 4.71244  Sterimol/B3: 6.05221
  Sterimol/B4: 6.83669  Sterimol/L: 21.4371 
 
 Surface and Volume Properties
  Accessible surface: 694.603  Positive charged surface: 411.247  Negative charged surface: 283.356  Volume: 379.75
  Hydrophobic surface: 563.445  Hydrophilic surface: 131.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.