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PUBCHEM-ZINC00362027

 MMsINC code: MMs02662701
Type: Neutral
Formula: C9H13NOS
SMILES:   s1cccc1C(=O)NCC(C)C
InChI:   InChI=1/C9H13NOS/c1-7(2)6-10-9(11)8-4-3-5-12-8/h3-5,7H,6H2,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.275 g/mol  logS: -2.06843  SlogP: 2.1339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432949  Sterimol/B1: 2.46908  Sterimol/B2: 3.34123  Sterimol/B3: 3.51799
  Sterimol/B4: 4.05973  Sterimol/L: 13.2422 
 
 Surface and Volume Properties
  Accessible surface: 398.198  Positive charged surface: 222.307  Negative charged surface: 175.891  Volume: 183.5
  Hydrophobic surface: 315.113  Hydrophilic surface: 83.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.