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PUBCHEM-ZINC00126450

 MMsINC code: MMs02634358
Type: Neutral
Formula: C11H16N2OS
SMILES:   s1ccnc1NC(=O)C1C(C)(C)C1(C)C
InChI:   InChI=1/C11H16N2OS/c1-10(2)7(11(10,3)4)8(14)13-9-12-5-6-15-9/h5-7H,1-4H3,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.328 g/mol  logS: -3.42808  SlogP: 2.7638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115018  Sterimol/B1: 2.22706  Sterimol/B2: 3.14072  Sterimol/B3: 4.84178
  Sterimol/B4: 5.33715  Sterimol/L: 12.9948 
 
 Surface and Volume Properties
  Accessible surface: 428.575  Positive charged surface: 268.577  Negative charged surface: 159.998  Volume: 220.875
  Hydrophobic surface: 371.855  Hydrophilic surface: 56.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.