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CHEMBRIDGE-ZINC00283588

 MMsINC code: MMs00601088
Type: Neutral
Formula: C9H10NOS+
SMILES:   s1c2c([n+](C)c1CO)cccc2
InChI:   InChI=1/C9H10NOS/c1-10-7-4-2-3-5-8(7)12-9(10)6-11/h2-5,11H,6H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.251 g/mol  logS: -1.54245  SlogP: 1.8437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370424  Sterimol/B1: 2.19866  Sterimol/B2: 2.26263  Sterimol/B3: 2.92753
  Sterimol/B4: 5.98764  Sterimol/L: 11.5955 
 
 Surface and Volume Properties
  Accessible surface: 359.29  Positive charged surface: 229.249  Negative charged surface: 130.04  Volume: 168.625
  Hydrophobic surface: 271.79  Hydrophilic surface: 87.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.