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AURORAFEINCHEMIE-ZINC02103470

 MMsINC code: MMs00449997
Type: Neutral
Formula: C16H24N2O4S
SMILES:   S(CCC(NC(=O)NCCc1ccc(OC)cc1)C(OC)=O)C
InChI:   InChI=1/C16H24N2O4S/c1-21-13-6-4-12(5-7-13)8-10-17-16(20)18-14(9-11-23-3)15(19)22-2/h4-7,14H,8-11H2,1-3H3,(H2,17,18,20)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.444 g/mol  logS: -3.0859  SlogP: 1.83157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0404893  Sterimol/B1: 2.36174  Sterimol/B2: 5.00474  Sterimol/B3: 5.85177
  Sterimol/B4: 6.74987  Sterimol/L: 18.7646 
 
 Surface and Volume Properties
  Accessible surface: 665.93  Positive charged surface: 470.338  Negative charged surface: 195.592  Volume: 331.375
  Hydrophobic surface: 524.065  Hydrophilic surface: 141.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.