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ENAMINE-ZINC03331285

 MMsINC code: MMs01376859
Type: Neutral
Formula: C24H22N2O4S
SMILES:   s1c(ncc1COC(=O)C(N1C(=O)c2c(cccc2)C1=O)CC(C)C)-c1ccccc1
InChI:   InChI=1/C24H22N2O4S/c1-15(2)12-20(26-22(27)18-10-6-7-11-19(18)23(26)28)24(29)30-14-17-13-25-21(31-17)16-8-4-3-5-9-16/h3-11,13,15,20H,12,14H2,1-2H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=80.6576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.516 g/mol  logS: -7.37843  SlogP: 4.8306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677295  Sterimol/B1: 2.29499  Sterimol/B2: 3.20238  Sterimol/B3: 5.23048
  Sterimol/B4: 7.83922  Sterimol/L: 21.5566 
 
 Surface and Volume Properties
  Accessible surface: 729.424  Positive charged surface: 412.125  Negative charged surface: 317.299  Volume: 405.625
  Hydrophobic surface: 585.957  Hydrophilic surface: 143.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.