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ENAMINE-ZINC03239371

 MMsINC code: MMs01323808
Type: Neutral
Formula: C15H12N2O2S
SMILES:   s1cccc1-c1nn(cc1CC(O)=O)-c1ccccc1
InChI:   InChI=1/C15H12N2O2S/c18-14(19)9-11-10-17(12-5-2-1-3-6-12)16-15(11)13-7-4-8-20-13/h1-8,10H,9H2,(H,18,19)

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Potential Energy
Epot(MMFF94)=59.5204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.339 g/mol  logS: -3.58739  SlogP: 3.22787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350897  Sterimol/B1: 3.07844  Sterimol/B2: 3.11856  Sterimol/B3: 4.71082
  Sterimol/B4: 5.80947  Sterimol/L: 15.0415 
 
 Surface and Volume Properties
  Accessible surface: 497.54  Positive charged surface: 250.018  Negative charged surface: 247.522  Volume: 260.125
  Hydrophobic surface: 388.188  Hydrophilic surface: 109.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01323809
ENAMINE-ZINC03239371