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ENAMINE-ZINC05699485

 MMsINC code: MMs01635224
Type: Neutral
Formula: C12H17NOS
SMILES:   s1cccc1C(=O)CN1CCC(CC1)C
InChI:   InChI=1/C12H17NOS/c1-10-4-6-13(7-5-10)9-11(14)12-3-2-8-15-12/h2-3,8,10H,4-7,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.34 g/mol  logS: -2.66372  SlogP: 2.6627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450196  Sterimol/B1: 2.92033  Sterimol/B2: 2.96971  Sterimol/B3: 3.28945
  Sterimol/B4: 4.39968  Sterimol/L: 14.8137 
 
 Surface and Volume Properties
  Accessible surface: 442.223  Positive charged surface: 286.212  Negative charged surface: 156.012  Volume: 225.75
  Hydrophobic surface: 393.001  Hydrophilic surface: 49.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01635225
ENAMINE-ZINC05699485