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ASINEX-ZINC00148262

 MMsINC code: MMs00082572
Type: Neutral
Formula: C12H17NO4S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)COC
InChI:   InChI=1/C12H17NO4S/c1-5-17-12(15)10-7(2)8(3)18-11(10)13-9(14)6-16-4/h5-6H2,1-4H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -2.87742  SlogP: 2.12654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535569  Sterimol/B1: 2.12254  Sterimol/B2: 2.49784  Sterimol/B3: 4.58759
  Sterimol/B4: 10.3824  Sterimol/L: 14.0543 
 
 Surface and Volume Properties
  Accessible surface: 528.694  Positive charged surface: 356.577  Negative charged surface: 172.118  Volume: 253
  Hydrophobic surface: 424.089  Hydrophilic surface: 104.605
 
 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.