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PUBCHEM-ZINC06521931

 MMsINC code: MMs03780326
Type: Neutral
Formula: C21H28N2O4S
SMILES:   S(C=1N(CC2CC2(CO)CO)C(=O)NC(=O)C=1C(C)C)c1cc(cc(c1)C)C
InChI:   InChI=1/C21H28N2O4S/c1-12(2)17-18(26)22-20(27)23(9-15-8-21(15,10-24)11-25)19(17)28-16-6-13(3)5-14(4)7-16/h5-7,12,15,24-25H,8-11H2,1-4H3,(H,22,26,27)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=91.3275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.531 g/mol  logS: -5.44554  SlogP: 2.80584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289234  Sterimol/B1: 2.82609  Sterimol/B2: 3.2167  Sterimol/B3: 6.73311
  Sterimol/B4: 8.77099  Sterimol/L: 13.7771 
 
 Surface and Volume Properties
  Accessible surface: 626.358  Positive charged surface: 422.784  Negative charged surface: 203.574  Volume: 383.25
  Hydrophobic surface: 385.476  Hydrophilic surface: 240.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.