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CHEMDIV-ZINC00235798

 MMsINC code: MMs00844901
Type: Neutral
Formula: C7H9NOS
SMILES:   s1cccc1C(=O)C(N)C
InChI:   InChI=1/C7H9NOS/c1-5(8)7(9)6-3-2-4-10-6/h2-5H,8H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.221 g/mol  logS: -1.51503  SlogP: 1.278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090189  Sterimol/B1: 2.33647  Sterimol/B2: 2.45672  Sterimol/B3: 3.60044
  Sterimol/B4: 4.79041  Sterimol/L: 10.5609 
 
 Surface and Volume Properties
  Accessible surface: 332.954  Positive charged surface: 176.986  Negative charged surface: 155.968  Volume: 145.625
  Hydrophobic surface: 220.16  Hydrophilic surface: 112.794
 
 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.