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ASINEX-ZINC00445727

 MMsINC code: MMs00135102
Type: Neutral
Formula: C15H21NO3S
SMILES:   s1cc(CC(C)C)c(C(OCC)=O)c1NC(=O)C1CC1
InChI:   InChI=1/C15H21NO3S/c1-4-19-15(18)12-11(7-9(2)3)8-20-14(12)16-13(17)10-5-6-10/h8-10H,4-7H2,1-3H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.403 g/mol  logS: -4.27591  SlogP: 3.47177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835254  Sterimol/B1: 2.39746  Sterimol/B2: 3.00566  Sterimol/B3: 4.00658
  Sterimol/B4: 9.16696  Sterimol/L: 15.1534 
 
 Surface and Volume Properties
  Accessible surface: 560.532  Positive charged surface: 354.668  Negative charged surface: 205.864  Volume: 292.125
  Hydrophobic surface: 397.649  Hydrophilic surface: 162.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.