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CHEMDIV-ZINC06893639

 MMsINC code: MMs01055242
Type: Neutral
Formula: C14H24N2O4S
SMILES:   S(=O)(=O)(N(CC(C)C)CC(C)C)c1cc([nH]c1)C(OC)=O
InChI:   InChI=1/C14H24N2O4S/c1-10(2)8-16(9-11(3)4)21(18,19)12-6-13(15-7-12)14(17)20-5/h6-7,10-11,15H,8-9H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.422 g/mol  logS: -1.73781  SlogP: 2.104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131701  Sterimol/B1: 2.05991  Sterimol/B2: 3.51824  Sterimol/B3: 5.24508
  Sterimol/B4: 8.72955  Sterimol/L: 15.6392 
 
 Surface and Volume Properties
  Accessible surface: 555.293  Positive charged surface: 365.451  Negative charged surface: 189.842  Volume: 301.625
  Hydrophobic surface: 339.577  Hydrophilic surface: 215.716
 
 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: no related molecules available.