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ASINEX-ZINC04901962

 MMsINC code: MMs00399264
Type: Neutral
Formula: C12H17NO3S
SMILES:   s1cccc1C(OCC(=O)NC(CC)(C)C)=O
InChI:   InChI=1/C12H17NO3S/c1-4-12(2,3)13-10(14)8-16-11(15)9-6-5-7-17-9/h5-7H,4,8H2,1-3H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.338 g/mol  logS: -2.92925  SlogP: 2.2097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401481  Sterimol/B1: 3.62412  Sterimol/B2: 3.62482  Sterimol/B3: 3.90329
  Sterimol/B4: 3.90393  Sterimol/L: 16.9256 
 
 Surface and Volume Properties
  Accessible surface: 493.303  Positive charged surface: 281.045  Negative charged surface: 212.258  Volume: 245
  Hydrophobic surface: 366.215  Hydrophilic surface: 127.088
 
 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.