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PUBCHEM-ZINC00386968

 MMsINC code: MMs02670528
Type: Neutral
Formula: C18H24N2O2S
SMILES:   s1ccnc1NC(=O)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C18H24N2O2S/c1-17(2,3)12-9-11(10-13(14(12)21)18(4,5)6)15(22)20-16-19-7-8-23-16/h7-10,21H,1-6H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.468 g/mol  logS: -5.87655  SlogP: 4.696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791173  Sterimol/B1: 2.23924  Sterimol/B2: 3.61442  Sterimol/B3: 3.63783
  Sterimol/B4: 9.60321  Sterimol/L: 14.8879 
 
 Surface and Volume Properties
  Accessible surface: 577.996  Positive charged surface: 361.559  Negative charged surface: 216.436  Volume: 326.375
  Hydrophobic surface: 396.681  Hydrophilic surface: 181.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.