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ASINEX-ZINC02821601

 MMsINC code: MMs00278637
Type: Neutral
Formula: C10H15NO2S
SMILES:   s1cccc1C(=O)NCCCOCC
InChI:   InChI=1/C10H15NO2S/c1-2-13-7-4-6-11-10(12)9-5-3-8-14-9/h3,5,8H,2,4,6-7H2,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.301 g/mol  logS: -2.0093  SlogP: 1.9045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155594  Sterimol/B1: 2.3757  Sterimol/B2: 2.37606  Sterimol/B3: 2.95559
  Sterimol/B4: 4.65392  Sterimol/L: 16.9016 
 
 Surface and Volume Properties
  Accessible surface: 464.718  Positive charged surface: 295.304  Negative charged surface: 169.414  Volume: 211.5
  Hydrophobic surface: 388.229  Hydrophilic surface: 76.489
 
 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.