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CHEMDIV-ZINC04540076

 MMsINC code: MMs00936726
Type: Neutral
Formula: C20H21NO5S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)C1OC(=O)c2cc(ccc2C1)C
InChI:   InChI=1/C20H21NO5S/c1-5-25-20(24)16-11(3)12(4)27-18(16)21-17(22)15-9-13-7-6-10(2)8-14(13)19(23)26-15/h6-8,15H,5,9H2,1-4H3,(H,21,22)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=103.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.456 g/mol  logS: -5.56864  SlogP: 3.57023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055267  Sterimol/B1: 2.53853  Sterimol/B2: 2.96543  Sterimol/B3: 4.98614
  Sterimol/B4: 10.0812  Sterimol/L: 17.6781 
 
 Surface and Volume Properties
  Accessible surface: 668.317  Positive charged surface: 384.115  Negative charged surface: 284.202  Volume: 354.875
  Hydrophobic surface: 525.072  Hydrophilic surface: 143.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.