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MAYBRIDGE-ZINC00142948

 MMsINC code: MMs02139966
Type: Neutral
Formula: C13H16N4O3S
SMILES:   s1c2c(N=CN(N(C(=O)CN3CCOCC3)C)C2=O)cc1
InChI:   InChI=1/C13H16N4O3S/c1-15(11(18)8-16-3-5-20-6-4-16)17-9-14-10-2-7-21-12(10)13(17)19/h2,7,9H,3-6,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.362 g/mol  logS: -2.15628  SlogP: 0.5693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111408  Sterimol/B1: 1.99708  Sterimol/B2: 3.65119  Sterimol/B3: 4.5068
  Sterimol/B4: 7.67431  Sterimol/L: 14.0046 
 
 Surface and Volume Properties
  Accessible surface: 515.672  Positive charged surface: 349.251  Negative charged surface: 166.421  Volume: 272.375
  Hydrophobic surface: 420.618  Hydrophilic surface: 95.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.