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ENAMINE-ZINC03888212

 MMsINC code: MMs01529276
Type: Neutral
Formula: C14H15N3O2S
SMILES:   S(CC(O)=O)c1nnc(n1Cc1ccccc1)C1CC1
InChI:   InChI=1/C14H15N3O2S/c18-12(19)9-20-14-16-15-13(11-6-7-11)17(14)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -3.55806  SlogP: 2.6469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898625  Sterimol/B1: 2.3857  Sterimol/B2: 2.45547  Sterimol/B3: 4.38278
  Sterimol/B4: 9.24966  Sterimol/L: 14.0511 
 
 Surface and Volume Properties
  Accessible surface: 517.516  Positive charged surface: 294.216  Negative charged surface: 223.3  Volume: 271.875
  Hydrophobic surface: 310.261  Hydrophilic surface: 207.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01529277
ENAMINE-ZINC03888212