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PUBCHEM-ZINC04223540

 MMsINC code: MMs03102961
Type: Neutral
Formula: C14H20N2O3S
SMILES:   s1c2c(CCN(C2)C)c(C(OC)=O)c1NC(=O)C(C)C
InChI:   InChI=1/C14H20N2O3S/c1-8(2)12(17)15-13-11(14(18)19-4)9-5-6-16(3)7-10(9)20-13/h8H,5-7H2,1-4H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.391 g/mol  logS: -2.55285  SlogP: 2.38347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042088  Sterimol/B1: 2.44547  Sterimol/B2: 4.10516  Sterimol/B3: 4.40726
  Sterimol/B4: 6.27816  Sterimol/L: 15.2522 
 
 Surface and Volume Properties
  Accessible surface: 539.474  Positive charged surface: 404.197  Negative charged surface: 135.277  Volume: 279.25
  Hydrophobic surface: 433.593  Hydrophilic surface: 105.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03102962
PUBCHEM-ZINC04223540