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COMGENEX-ZINC06676800

MMsINC code: MMs01179178

Type: Neutral
Formula: C11H14N4OS2
SMILES:   s1ccnc1CN(C(=O)c1nnsc1)C(C)(C)C
InChI:   InChI=1/C11H14N4OS2/c1-11(2,3)15(6-9-12-4-5-17-9)10(16)8-7-18-14-13-8/h4-5,7H,6H2,1-3H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=129.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.392 g/mol  logS: -1.72319  SlogP: 2.7019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196627  Sterimol/B1: 2.27891  Sterimol/B2: 3.5339  Sterimol/B3: 3.83156
  Sterimol/B4: 7.50281  Sterimol/L: 12.7118 
 
 Surface and Volume Properties
  Accessible surface: 442.607  Positive charged surface: 278.382  Negative charged surface: 164.225  Volume: 243.125
  Hydrophobic surface: 337.753  Hydrophilic surface: 104.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.