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CHEMBRIDGE-ZINC04833312

 MMsINC code: MMs00795487
Type: Neutral
Formula: C14H16N2OS
SMILES:   S1\C(=C\c2ccc(cc2)C(C)(C)C)\C(=O)NC1=N
InChI:   InChI=1/C14H16N2OS/c1-14(2,3)10-6-4-9(5-7-10)8-11-12(17)16-13(15)18-11/h4-8H,1-3H3,(H2,15,16,17)/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -5.311  SlogP: 3.12277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646747  Sterimol/B1: 2.10108  Sterimol/B2: 3.19348  Sterimol/B3: 4.72805
  Sterimol/B4: 5.02268  Sterimol/L: 15.33 
 
 Surface and Volume Properties
  Accessible surface: 475.425  Positive charged surface: 277.186  Negative charged surface: 198.239  Volume: 253.625
  Hydrophobic surface: 251.528  Hydrophilic surface: 223.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.