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ENAMINE-ZINC03249947

 MMsINC code: MMs01330064
Type: Neutral
Formula: C22H25NO4S
SMILES:   s1c(ccc1C)C(=O)NCC(OCC(=O)c1ccc(cc1)C1CCCCC1)=O
InChI:   InChI=1/C22H25NO4S/c1-15-7-12-20(28-15)22(26)23-13-21(25)27-14-19(24)18-10-8-17(9-11-18)16-5-3-2-4-6-16/h7-12,16H,2-6,13-14H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=70.7546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.511 g/mol  logS: -7.10647  SlogP: 4.26012  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.016192  Sterimol/B1: 2.19341  Sterimol/B2: 3.6251  Sterimol/B3: 3.62517
  Sterimol/B4: 8.20667  Sterimol/L: 22.8127 
 
 Surface and Volume Properties
  Accessible surface: 712.029  Positive charged surface: 434.003  Negative charged surface: 278.026  Volume: 380.875
  Hydrophobic surface: 583.491  Hydrophilic surface: 128.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.