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CHEMBRIDGE-ZINC02095924

 MMsINC code: MMs00702303
Type: Neutral
Formula: C17H21NO5S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)\C=C\C(O)=O)CC
InChI:   InChI=1/C17H21NO5S/c1-3-10-5-6-11-12(9-10)24-16(15(11)17(22)23-4-2)18-13(19)7-8-14(20)21/h7-8,10H,3-6,9H2,1-2H3,(H,18,19)(H,20,21)/b8-7+/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=47.2524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.423 g/mol  logS: -4.88183  SlogP: 3.01894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492894  Sterimol/B1: 2.44458  Sterimol/B2: 2.99555  Sterimol/B3: 4.766
  Sterimol/B4: 9.73059  Sterimol/L: 17.7527 
 
 Surface and Volume Properties
  Accessible surface: 624.039  Positive charged surface: 391.07  Negative charged surface: 232.969  Volume: 323.625
  Hydrophobic surface: 406.492  Hydrophilic surface: 217.547
 
 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


MMs00702304
CHEMBRIDGE-ZINC02095924