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PUBCHEM-ZINC00264524

MMsINC code: MMs02647896

Type: Ionized
Formula: C14H17NOS
SMILES:   s1c2c3CCCCc3ccc2[n+](CC[O-])c1C
InChI:   InChI=1/C14H17NOS/c1-10-15(8-9-16)13-7-6-11-4-2-3-5-12(11)14(13)17-10/h6-7H,2-5,8-9H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.2456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.362 g/mol  logS: -3.36367  SlogP: 3.07286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512853  Sterimol/B1: 2.53588  Sterimol/B2: 2.64292  Sterimol/B3: 3.13781
  Sterimol/B4: 6.59921  Sterimol/L: 13.7207 
 
 Surface and Volume Properties
  Accessible surface: 454.624  Positive charged surface: 285.519  Negative charged surface: 169.105  Volume: 244.5
  Hydrophobic surface: 388.59  Hydrophilic surface: 66.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 1
  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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MMs02647895
PUBCHEM-ZINC00264524