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CHEMBRIDGE-ZINC01056607

 MMsINC code: MMs00655038
Type: Neutral
Formula: C18H19NO4S
SMILES:   s1cc(-c2cc(ccc2)C)c(C(OC)=O)c1NC(=O)C1OCCC1
InChI:   InChI=1/C18H19NO4S/c1-11-5-3-6-12(9-11)13-10-24-17(15(13)18(21)22-2)19-16(20)14-7-4-8-23-14/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H,19,20)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=92.2786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.419 g/mol  logS: -5.52903  SlogP: 3.62762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551878  Sterimol/B1: 2.73173  Sterimol/B2: 3.45704  Sterimol/B3: 4.70613
  Sterimol/B4: 6.58561  Sterimol/L: 17.6447 
 
 Surface and Volume Properties
  Accessible surface: 603.597  Positive charged surface: 388.604  Negative charged surface: 214.993  Volume: 320.5
  Hydrophobic surface: 531.476  Hydrophilic surface: 72.121
 
 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.