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MAYBRIDGE-ZINC00160102

 MMsINC code: MMs02143954
Type: Neutral
Formula: C10H11N5OS2
SMILES:   S=C1NC(=S)Nc2nc(ncc12)N1CCOCC1
InChI:   InChI=1/C10H11N5OS2/c17-8-6-5-11-9(15-1-3-16-4-2-15)12-7(6)13-10(18)14-8/h5H,1-4H2,(H2,11,12,13,14,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.364 g/mol  logS: -4.44257  SlogP: 0.2887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345754  Sterimol/B1: 2.89411  Sterimol/B2: 3.1209  Sterimol/B3: 3.16093
  Sterimol/B4: 6.62539  Sterimol/L: 13.6972 
 
 Surface and Volume Properties
  Accessible surface: 463.343  Positive charged surface: 296.558  Negative charged surface: 166.785  Volume: 234
  Hydrophobic surface: 210.321  Hydrophilic surface: 253.022
 
 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: no related molecules available.