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ASINEX-ZINC00418114

 MMsINC code: MMs00132312
Type: Neutral
Formula: C9H9N3O3S
SMILES:   S(CC(=O)NC)c1oc(nn1)-c1occc1
InChI:   InChI=1/C9H9N3O3S/c1-10-7(13)5-16-9-12-11-8(15-9)6-3-2-4-14-6/h2-4H,5H2,1H3,(H,10,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.255 g/mol  logS: -4.71507  SlogP: 1.1677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0061492  Sterimol/B1: 2.37471  Sterimol/B2: 2.37548  Sterimol/B3: 3.45492
  Sterimol/B4: 3.51231  Sterimol/L: 16.8529 
 
 Surface and Volume Properties
  Accessible surface: 455.068  Positive charged surface: 255.217  Negative charged surface: 199.852  Volume: 204.75
  Hydrophobic surface: 271.345  Hydrophilic surface: 183.723
 
 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.