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ASINEX-ZINC02362145

 MMsINC code: MMs00270233
Type: Neutral
Formula: C13H13N3O3S
SMILES:   s1cc(nc1NC(=O)C(=O)NCCO)-c1ccccc1
InChI:   InChI=1/C13H13N3O3S/c17-7-6-14-11(18)12(19)16-13-15-10(8-20-13)9-4-2-1-3-5-9/h1-5,8,17H,6-7H2,(H,14,18)(H,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.331 g/mol  logS: -3.42355  SlogP: 0.8571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0063313  Sterimol/B1: 2.58861  Sterimol/B2: 2.73155  Sterimol/B3: 3.47689
  Sterimol/B4: 4.88  Sterimol/L: 18.4471 
 
 Surface and Volume Properties
  Accessible surface: 528.074  Positive charged surface: 311.223  Negative charged surface: 216.852  Volume: 259.125
  Hydrophobic surface: 360.427  Hydrophilic surface: 167.647
 
 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.