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CHEMDIV-ZINC06800574

 MMsINC code: MMs01029107
Type: Neutral
Formula: C14H22N2O4S
SMILES:   S(=O)(=O)(NC1CCCCC1)c1cc(n(c1)C)C(OCC)=O
InChI:   InChI=1/C14H22N2O4S/c1-3-20-14(17)13-9-12(10-16(13)2)21(18,19)15-11-7-5-4-6-8-11/h9-11,15H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.406 g/mol  logS: -1.89309  SlogP: 2.172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966501  Sterimol/B1: 2.89835  Sterimol/B2: 3.43616  Sterimol/B3: 4.23873
  Sterimol/B4: 6.95726  Sterimol/L: 16.0739 
 
 Surface and Volume Properties
  Accessible surface: 557.768  Positive charged surface: 385.638  Negative charged surface: 172.13  Volume: 293
  Hydrophobic surface: 401.321  Hydrophilic surface: 156.447
 
 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.