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PUBCHEM-ZINC06080813

 MMsINC code: MMs03533247
Type: Neutral
Formula: C19H23NO3S2
SMILES:   S1\C(=C/c2ccc(cc2)C(C)C)\C(=O)N(CC(OC(CC)C)=O)C1=S
InChI:   InChI=1/C19H23NO3S2/c1-5-13(4)23-17(21)11-20-18(22)16(25-19(20)24)10-14-6-8-15(9-7-14)12(2)3/h6-10,12-13H,5,11H2,1-4H3/b16-10+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=66.9269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.529 g/mol  logS: -7.00667  SlogP: 4.3529  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0612958  Sterimol/B1: 2.47549  Sterimol/B2: 3.04405  Sterimol/B3: 3.8948
  Sterimol/B4: 9.94909  Sterimol/L: 15.2958 
 
 Surface and Volume Properties
  Accessible surface: 657.931  Positive charged surface: 381.332  Negative charged surface: 276.599  Volume: 360.875
  Hydrophobic surface: 423.305  Hydrophilic surface: 234.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.