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PUBCHEM-ZINC02772382

 MMsINC code: MMs02921696
Type: Neutral
Formula: C9H14N2OS
SMILES:   s1ccnc1NC(=O)CC(C)(C)C
InChI:   InChI=1/C9H14N2OS/c1-9(2,3)6-7(12)11-8-10-4-5-13-8/h4-5H,6H2,1-3H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.29 g/mol  logS: -2.81313  SlogP: 2.5178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889502  Sterimol/B1: 2.37523  Sterimol/B2: 2.48285  Sterimol/B3: 4.28672
  Sterimol/B4: 4.874  Sterimol/L: 13.1612 
 
 Surface and Volume Properties
  Accessible surface: 399.939  Positive charged surface: 261.11  Negative charged surface: 138.829  Volume: 191.75
  Hydrophobic surface: 287.077  Hydrophilic surface: 112.862
 
 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.