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CHEMDIV-ZINC06893608

 MMsINC code: MMs01055213
Type: Neutral
Formula: C12H18N2O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C)c1cc([nH]c1)C(OC)=O
InChI:   InChI=1/C12H18N2O4S/c1-9-3-5-14(6-4-9)19(16,17)10-7-11(13-8-10)12(15)18-2/h7-9,13H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.352 g/mol  logS: -1.54568  SlogP: 1.2219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653531  Sterimol/B1: 2.48242  Sterimol/B2: 3.13281  Sterimol/B3: 5.07162
  Sterimol/B4: 5.0955  Sterimol/L: 16.3235 
 
 Surface and Volume Properties
  Accessible surface: 506.334  Positive charged surface: 348.857  Negative charged surface: 157.477  Volume: 255.875
  Hydrophobic surface: 334.874  Hydrophilic surface: 171.46
 
 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.