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CHEMBLOCK-ZINC04625998

 MMsINC code: MMs00565881
Type: Neutral
Formula: C20H27N3O4S
SMILES:   S(CC(=O)NC(CC(C)C)C(OC)=O)c1[nH]c(Cc2ccc(O)cc2)c(n1)C
InChI:   InChI=1/C20H27N3O4S/c1-12(2)9-17(19(26)27-4)22-18(25)11-28-20-21-13(3)16(23-20)10-14-5-7-15(24)8-6-14/h5-8,12,17,24H,9-11H2,1-4H3,(H,21,23)(H,22,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=77.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -5.65969  SlogP: 2.81049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523748  Sterimol/B1: 2.47327  Sterimol/B2: 2.70262  Sterimol/B3: 5.33366
  Sterimol/B4: 8.46525  Sterimol/L: 19.6855 
 
 Surface and Volume Properties
  Accessible surface: 727.961  Positive charged surface: 495.397  Negative charged surface: 232.564  Volume: 391
  Hydrophobic surface: 498.267  Hydrophilic surface: 229.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.