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CHEMDIV-ZINC00429646

 MMsINC code: MMs00853426
Type: Neutral
Formula: C10H11N3O2S2
SMILES:   S(C)c1cc(NS(=O)(=O)c2nc[nH]c2)ccc1
InChI:   InChI=1/C10H11N3O2S2/c1-16-9-4-2-3-8(5-9)13-17(14,15)10-6-11-7-12-10/h2-7,13H,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.349 g/mol  logS: -2.9836  SlogP: 1.9324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15466  Sterimol/B1: 3.05254  Sterimol/B2: 3.33199  Sterimol/B3: 4.26657
  Sterimol/B4: 5.25391  Sterimol/L: 12.5397 
 
 Surface and Volume Properties
  Accessible surface: 457.311  Positive charged surface: 253.881  Negative charged surface: 203.43  Volume: 223.5
  Hydrophobic surface: 272.179  Hydrophilic surface: 185.132
 
 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.