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PUBCHEM-ZINC05719733

 MMsINC code: MMs03357859
Type: Neutral
Formula: C10H15N5OS2
SMILES:   s1ccnc1NC(=O)C(=S)NN1CCN(CC1)C
InChI:   InChI=1/C10H15N5OS2/c1-14-3-5-15(6-4-14)13-9(17)8(16)12-10-11-2-7-18-10/h2,7H,3-6H2,1H3,(H,13,17)(H,11,12,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.396 g/mol  logS: -2.1039  SlogP: 0.161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497417  Sterimol/B1: 3.29938  Sterimol/B2: 3.52047  Sterimol/B3: 3.58811
  Sterimol/B4: 4.11436  Sterimol/L: 16.9185 
 
 Surface and Volume Properties
  Accessible surface: 502.658  Positive charged surface: 350.691  Negative charged surface: 151.967  Volume: 253
  Hydrophobic surface: 356.879  Hydrophilic surface: 145.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03357860
PUBCHEM-ZINC05719733