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ASINEX-ZINC00218088

 MMsINC code: MMs00093734
Type: Neutral
Formula: C8H11NOS
SMILES:   s1cccc1C(=O)C(N)CC
InChI:   InChI=1/C8H11NOS/c1-2-6(9)8(10)7-4-3-5-11-7/h3-6H,2,9H2,1H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=38.2195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.248 g/mol  logS: -1.7168  SlogP: 1.6681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728189  Sterimol/B1: 2.4306  Sterimol/B2: 2.79489  Sterimol/B3: 3.04639
  Sterimol/B4: 5.17565  Sterimol/L: 11.2787 
 
 Surface and Volume Properties
  Accessible surface: 354.97  Positive charged surface: 190.569  Negative charged surface: 164.401  Volume: 163.5
  Hydrophobic surface: 249.783  Hydrophilic surface: 105.187
 
 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


MMs00093735
ASINEX-ZINC00218088