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PUBCHEM-ZINC00362718

 MMsINC code: MMs02662920
Type: Neutral
Formula: C10H15NOS
SMILES:   s1cccc1C(=O)NCCC(C)C
InChI:   InChI=1/C10H15NOS/c1-8(2)5-6-11-10(12)9-4-3-7-13-9/h3-4,7-8H,5-6H2,1-2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.302 g/mol  logS: -2.8971  SlogP: 2.524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365486  Sterimol/B1: 2.56455  Sterimol/B2: 2.65703  Sterimol/B3: 3.48147
  Sterimol/B4: 4.71025  Sterimol/L: 14.5172 
 
 Surface and Volume Properties
  Accessible surface: 427.259  Positive charged surface: 246.124  Negative charged surface: 181.135  Volume: 201
  Hydrophobic surface: 339.897  Hydrophilic surface: 87.362
 
 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.