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CHEMDIV-ZINC04540055

 MMsINC code: MMs00936711
Type: Neutral
Formula: C19H19NO5S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)C1OC(=O)c2cc(ccc2C1)C
InChI:   InChI=1/C19H19NO5S/c1-9-5-6-12-8-14(25-18(22)13(12)7-9)16(21)20-17-15(19(23)24-4)10(2)11(3)26-17/h5-7,14H,8H2,1-4H3,(H,20,21)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.429 g/mol  logS: -5.24143  SlogP: 3.18013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411557  Sterimol/B1: 3.1482  Sterimol/B2: 4.02891  Sterimol/B3: 5.38383
  Sterimol/B4: 5.42324  Sterimol/L: 17.873 
 
 Surface and Volume Properties
  Accessible surface: 633.21  Positive charged surface: 366.846  Negative charged surface: 266.364  Volume: 338.5
  Hydrophobic surface: 510.103  Hydrophilic surface: 123.107
 
 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.