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CHEMDIV-ZINC05969370

 MMsINC code: MMs00997761
Type: Neutral
Formula: C12H18N4O3S
SMILES:   S(CC(=O)NCCC)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C12H18N4O3S/c1-3-5-14-9(17)7-20-12-15-6-8(10(13)16-12)11(18)19-4-2/h6H,3-5,7H2,1-2H3,(H,14,17)(H2,13,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.367 g/mol  logS: -3.35351  SlogP: 0.8538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.009537  Sterimol/B1: 2.43872  Sterimol/B2: 2.48907  Sterimol/B3: 3.81817
  Sterimol/B4: 6.42365  Sterimol/L: 18.7971 
 
 Surface and Volume Properties
  Accessible surface: 576.511  Positive charged surface: 420.459  Negative charged surface: 156.052  Volume: 272
  Hydrophobic surface: 318.99  Hydrophilic surface: 257.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.