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PUBCHEM-ZINC03179547

 MMsINC code: MMs03005639
Type: Neutral
Formula: C9H13N3OS2
SMILES:   s1ccnc1NC(=S)NC(=O)C(C)(C)C
InChI:   InChI=1/C9H13N3OS2/c1-9(2,3)6(13)11-7(14)12-8-10-4-5-15-8/h4-5H,1-3H3,(H2,10,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.355 g/mol  logS: -3.1345  SlogP: 2.0022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589275  Sterimol/B1: 2.86333  Sterimol/B2: 3.61901  Sterimol/B3: 3.62638
  Sterimol/B4: 4.40359  Sterimol/L: 14.1462 
 
 Surface and Volume Properties
  Accessible surface: 440.885  Positive charged surface: 263.605  Negative charged surface: 177.28  Volume: 215.875
  Hydrophobic surface: 260.561  Hydrophilic surface: 180.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.