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COMGENEX-ZINC06728417

 MMsINC code: MMs01196414
Type: Neutral
Formula: C13H16N4OS2
SMILES:   s1ccnc1CN(C(=O)c1nnsc1)C1CCCCC1
InChI:   InChI=1/C13H16N4OS2/c18-13(11-9-20-16-15-11)17(8-12-14-6-7-19-12)10-4-2-1-3-5-10/h6-7,9-10H,1-5,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.43 g/mol  logS: -2.2127  SlogP: 3.2361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154103  Sterimol/B1: 3.04534  Sterimol/B2: 3.60244  Sterimol/B3: 4.27977
  Sterimol/B4: 7.56213  Sterimol/L: 12.5038 
 
 Surface and Volume Properties
  Accessible surface: 496.482  Positive charged surface: 342.016  Negative charged surface: 154.466  Volume: 270.5
  Hydrophobic surface: 444.106  Hydrophilic surface: 52.376
 
 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.