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ASINEX-ZINC00030969

 MMsINC code: MMs00060392
Type: Neutral
Formula: C9H13NO2S
SMILES:   s1cccc1C(=O)NC(COC)C
InChI:   InChI=1/C9H13NO2S/c1-7(6-12-2)10-9(11)8-4-3-5-13-8/h3-5,7H,6H2,1-2H3,(H,10,11)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -1.80753  SlogP: 1.5128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595256  Sterimol/B1: 2.15522  Sterimol/B2: 2.28662  Sterimol/B3: 4.02235
  Sterimol/B4: 5.7337  Sterimol/L: 13.323 
 
 Surface and Volume Properties
  Accessible surface: 420.051  Positive charged surface: 264.776  Negative charged surface: 155.275  Volume: 190.375
  Hydrophobic surface: 360.159  Hydrophilic surface: 59.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.