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PUBCHEM-ZINC06491778

 MMsINC code: MMs03765403
Type: Neutral
Formula: C10H15NOS
SMILES:   s1cccc1C(=O)C(CN(C)C)C
InChI:   InChI=1/C10H15NOS/c1-8(7-11(2)3)10(12)9-5-4-6-13-9/h4-6,8H,7H2,1-3H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.302 g/mol  logS: -1.47804  SlogP: 2.1285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114287  Sterimol/B1: 1.969  Sterimol/B2: 3.65262  Sterimol/B3: 3.7345
  Sterimol/B4: 5.0449  Sterimol/L: 13.2123 
 
 Surface and Volume Properties
  Accessible surface: 411.826  Positive charged surface: 269.103  Negative charged surface: 142.723  Volume: 201.875
  Hydrophobic surface: 364.03  Hydrophilic surface: 47.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03765404
PUBCHEM-ZINC06491778