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ASINEX-ZINC00380462

 MMsINC code: MMs00127305
Type: Neutral
Formula: C9H9N3O2S2
SMILES:   s1cnnc1NS(=O)(=O)Cc1ccccc1
InChI:   InChI=1/C9H9N3O2S2/c13-16(14,12-9-11-10-7-15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.322 g/mol  logS: -2.92897  SlogP: 1.7464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053368  Sterimol/B1: 2.95112  Sterimol/B2: 3.40484  Sterimol/B3: 3.65634
  Sterimol/B4: 4.79663  Sterimol/L: 13.9395 
 
 Surface and Volume Properties
  Accessible surface: 431.056  Positive charged surface: 210.297  Negative charged surface: 220.759  Volume: 209.25
  Hydrophobic surface: 278.624  Hydrophilic surface: 152.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.