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ENAMINE-ZINC03440452

 MMsINC code: MMs01443721
Type: Ionized
Formula: C15H16NO2S-
SMILES:   s1c2c(nc1CC1(CCCC1)CC(=O)[O-])cccc2
InChI:   InChI=1/C15H17NO2S/c17-14(18)10-15(7-3-4-8-15)9-13-16-11-5-1-2-6-12(11)19-13/h1-2,5-6H,3-4,7-10H2,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -4.23566  SlogP: 2.53917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101421  Sterimol/B1: 3.17926  Sterimol/B2: 4.06963  Sterimol/B3: 4.68294
  Sterimol/B4: 4.75743  Sterimol/L: 14.0541 
 
 Surface and Volume Properties
  Accessible surface: 472.767  Positive charged surface: 275.62  Negative charged surface: 197.147  Volume: 259.875
  Hydrophobic surface: 385.291  Hydrophilic surface: 87.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01443720
ENAMINE-ZINC03440452