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ENAMINE-ZINC06787600

 MMsINC code: MMs01697472
Type: Neutral
Formula: C13H14N4O5S
SMILES:   s1cc(nc1NC=C1C(=O)N(C)C(=O)N(C)C1=O)CC(OC)=O
InChI:   InChI=1/C13H14N4O5S/c1-16-10(19)8(11(20)17(2)13(16)21)5-14-12-15-7(6-23-12)4-9(18)22-3/h5-6H,4H2,1-3H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.344 g/mol  logS: -2.25626  SlogP: 0.20477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0307761  Sterimol/B1: 2.71646  Sterimol/B2: 3.85767  Sterimol/B3: 4.10715
  Sterimol/B4: 6.09829  Sterimol/L: 17.154 
 
 Surface and Volume Properties
  Accessible surface: 561.76  Positive charged surface: 386.12  Negative charged surface: 175.641  Volume: 284.125
  Hydrophobic surface: 395.314  Hydrophilic surface: 166.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.