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CHEMDIV-ZINC06800603

 MMsINC code: MMs01029136
Type: Neutral
Formula: C13H22N2O4S
SMILES:   S(=O)(=O)(NC(CC)(C)C)c1cc(n(c1)C)C(OCC)=O
InChI:   InChI=1/C13H22N2O4S/c1-6-13(3,4)14-20(17,18)10-8-11(15(5)9-10)12(16)19-7-2/h8-9,14H,6-7H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.395 g/mol  logS: -1.60535  SlogP: 2.0279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105253  Sterimol/B1: 1.969  Sterimol/B2: 2.54654  Sterimol/B3: 5.25314
  Sterimol/B4: 7.21565  Sterimol/L: 15.0964 
 
 Surface and Volume Properties
  Accessible surface: 528.025  Positive charged surface: 350.121  Negative charged surface: 177.904  Volume: 282
  Hydrophobic surface: 332.174  Hydrophilic surface: 195.851
 
 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.