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ASINEX-ZINC00341077

 MMsINC code: MMs00121063
Type: Neutral
Formula: C13H17N3O6S
SMILES:   s1c2c(CN(N(C2)C(OC)=O)C(OC)=O)c(C(OCC)=O)c1N
InChI:   InChI=1/C13H17N3O6S/c1-4-22-11(17)9-7-5-15(12(18)20-2)16(13(19)21-3)6-8(7)23-10(9)14/h4-6,14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.36 g/mol  logS: -2.42731  SlogP: 2.1052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966718  Sterimol/B1: 2.53097  Sterimol/B2: 3.53482  Sterimol/B3: 3.89086
  Sterimol/B4: 7.86522  Sterimol/L: 14.6715 
 
 Surface and Volume Properties
  Accessible surface: 578.639  Positive charged surface: 408.062  Negative charged surface: 170.577  Volume: 293.5
  Hydrophobic surface: 392.619  Hydrophilic surface: 186.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.