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CHEMBRIDGE-ZINC03876564

 MMsINC code: MMs00755290
Type: Neutral
Formula: C12H12N2O2S
SMILES:   S(CC(O)=O)c1nccn1Cc1ccccc1
InChI:   InChI=1/C12H12N2O2S/c15-11(16)9-17-12-13-6-7-14(12)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.306 g/mol  logS: -3.26999  SlogP: 2.3745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915344  Sterimol/B1: 2.23679  Sterimol/B2: 2.80019  Sterimol/B3: 4.4397
  Sterimol/B4: 7.52026  Sterimol/L: 13.6122 
 
 Surface and Volume Properties
  Accessible surface: 465.392  Positive charged surface: 287.589  Negative charged surface: 177.804  Volume: 231.375
  Hydrophobic surface: 304.328  Hydrophilic surface: 161.064
 
 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


MMs00755291
CHEMBRIDGE-ZINC03876564