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ASINEX-ZINC00369949

 MMsINC code: MMs00125423
Type: Ionized
Formula: C11H13NOS
SMILES:   s1c2c([n+](CC[O-])c1C)cc(cc2)C
InChI:   InChI=1/C11H13NOS/c1-8-3-4-11-10(7-8)12(5-6-13)9(2)14-11/h3-4,7H,5-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.297 g/mol  logS: -2.2748  SlogP: 2.50254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607231  Sterimol/B1: 2.5719  Sterimol/B2: 3.0723  Sterimol/B3: 4.30239
  Sterimol/B4: 5.84394  Sterimol/L: 11.5054 
 
 Surface and Volume Properties
  Accessible surface: 410.143  Positive charged surface: 220.035  Negative charged surface: 190.108  Volume: 202
  Hydrophobic surface: 343.807  Hydrophilic surface: 66.336
 
 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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Parent related molecule:


MMs00125422
ASINEX-ZINC00369949