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MAYBRIDGE-ZINC03120458

 MMsINC code: MMs02160581
Type: Neutral
Formula: C10H16N4O2S2
SMILES:   s1cc(nc1C)C(=O)NNC(=S)NCCCOC
InChI:   InChI=1/C10H16N4O2S2/c1-7-12-8(6-18-7)9(15)13-14-10(17)11-4-3-5-16-2/h6H,3-5H2,1-2H3,(H,13,15)(H2,11,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.396 g/mol  logS: -2.05104  SlogP: 0.59692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150114  Sterimol/B1: 2.06256  Sterimol/B2: 2.37704  Sterimol/B3: 2.51216
  Sterimol/B4: 9.67937  Sterimol/L: 16.168 
 
 Surface and Volume Properties
  Accessible surface: 550.808  Positive charged surface: 341.354  Negative charged surface: 209.455  Volume: 257.375
  Hydrophobic surface: 384.199  Hydrophilic surface: 166.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.