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CHEMBRIDGE-ZINC02870893

 MMsINC code: MMs00730210
Type: Neutral
Formula: C18H18NO2S+
SMILES:   s1c2c([n+](CC(OCC)=O)c1Cc1ccccc1)cccc2
InChI:   InChI=1/C18H18NO2S/c1-2-21-18(20)13-19-15-10-6-7-11-16(15)22-17(19)12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -4.30974  SlogP: 3.60907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144283  Sterimol/B1: 2.39718  Sterimol/B2: 3.38323  Sterimol/B3: 4.00858
  Sterimol/B4: 9.38959  Sterimol/L: 13.0122 
 
 Surface and Volume Properties
  Accessible surface: 526.815  Positive charged surface: 311.693  Negative charged surface: 215.122  Volume: 300.25
  Hydrophobic surface: 471.102  Hydrophilic surface: 55.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.