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ENAMINE-ZINC04924726

 MMsINC code: MMs01564915
Type: Neutral
Formula: C18H21NO3S2
SMILES:   s1cccc1/C(=C/c1sccc1)/C(OCC(=O)NC(C(C)C)C)=O
InChI:   InChI=1/C18H21NO3S2/c1-12(2)13(3)19-17(20)11-22-18(21)15(16-7-5-9-24-16)10-14-6-4-8-23-14/h4-10,12-13H,11H2,1-3H3,(H,19,20)/b15-10+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=107.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.502 g/mol  logS: -4.89379  SlogP: 4.0541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312633  Sterimol/B1: 2.98739  Sterimol/B2: 3.40873  Sterimol/B3: 3.72987
  Sterimol/B4: 6.90256  Sterimol/L: 19.0596 
 
 Surface and Volume Properties
  Accessible surface: 629.542  Positive charged surface: 362.121  Negative charged surface: 267.421  Volume: 339.75
  Hydrophobic surface: 499.378  Hydrophilic surface: 130.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.