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ENAMINE-ZINC03289560

 MMsINC code: MMs01352496
Type: Neutral
Formula: C22H24N2O3S
SMILES:   s1c2c(nc1CCC(OCC(=O)Nc1c(cccc1C)C(C)C)=O)cccc2
InChI:   InChI=1/C22H24N2O3S/c1-14(2)16-8-6-7-15(3)22(16)24-19(25)13-27-21(26)12-11-20-23-17-9-4-5-10-18(17)28-20/h4-10,14H,11-13H2,1-3H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=90.4813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -5.57474  SlogP: 4.84259  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0500108  Sterimol/B1: 2.42509  Sterimol/B2: 3.79902  Sterimol/B3: 4.26876
  Sterimol/B4: 8.27411  Sterimol/L: 20.704 
 
 Surface and Volume Properties
  Accessible surface: 708.296  Positive charged surface: 422.745  Negative charged surface: 285.551  Volume: 384.375
  Hydrophobic surface: 576.187  Hydrophilic surface: 132.109
 
 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.