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NCID-ZINC03592537

 MMsINC code: MMs02380670
Type: Neutral
Formula: C8H9NOS
SMILES:   s1c2c(cc1C)C(=O)CC2N
InChI:   InChI=1/C8H9NOS/c1-4-2-5-7(10)3-6(9)8(5)11-4/h2,6H,3,9H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.232 g/mol  logS: -1.50553  SlogP: 1.73822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068289  Sterimol/B1: 2.752  Sterimol/B2: 2.97181  Sterimol/B3: 3.37938
  Sterimol/B4: 4.89424  Sterimol/L: 10.2953 
 
 Surface and Volume Properties
  Accessible surface: 344.382  Positive charged surface: 189.763  Negative charged surface: 154.618  Volume: 154.375
  Hydrophobic surface: 235.831  Hydrophilic surface: 108.551
 
 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.