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PUBCHEM-ZINC04690529

 MMsINC code: MMs03157404
Type: Neutral
Formula: C9H14N2OS
SMILES:   s1ccnc1NC(=O)C(CC)(C)C
InChI:   InChI=1/C9H14N2OS/c1-4-9(2,3)7(12)11-8-10-5-6-13-8/h5-6H,4H2,1-3H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.29 g/mol  logS: -2.18623  SlogP: 2.5178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922901  Sterimol/B1: 2.98288  Sterimol/B2: 3.62392  Sterimol/B3: 3.62434
  Sterimol/B4: 3.97289  Sterimol/L: 12.8866 
 
 Surface and Volume Properties
  Accessible surface: 394.884  Positive charged surface: 247.382  Negative charged surface: 147.502  Volume: 195.125
  Hydrophobic surface: 285.944  Hydrophilic surface: 108.94
 
 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.