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ENAMINE-ZINC03376710

 MMsINC code: MMs01404474
Type: Neutral
Formula: C16H26N2O4S
SMILES:   S(=O)(=O)(NCC(CN(C)C)(C)C)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C16H26N2O4S/c1-6-22-15(19)13-7-9-14(10-8-13)23(20,21)17-11-16(2,3)12-18(4)5/h7-10,17H,6,11-12H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.46 g/mol  logS: -2.435  SlogP: 1.7294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074005  Sterimol/B1: 2.78841  Sterimol/B2: 4.052  Sterimol/B3: 4.52772
  Sterimol/B4: 8.05839  Sterimol/L: 16.6512 
 
 Surface and Volume Properties
  Accessible surface: 623.312  Positive charged surface: 425.415  Negative charged surface: 197.897  Volume: 331
  Hydrophobic surface: 459.972  Hydrophilic surface: 163.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01404475
ENAMINE-ZINC03376710