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AURORAFEINCHEMIE-ZINC04195124

 MMsINC code: MMs00468908
Type: Neutral
Formula: C12H13N3O3S2
SMILES:   s1ccnc1NC(=O)C(NS(=O)(=O)c1ccccc1)C
InChI:   InChI=1/C12H13N3O3S2/c1-9(11(16)14-12-13-7-8-19-12)15-20(17,18)10-5-3-2-4-6-10/h2-9,15H,1H3,(H,13,14,16)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.386 g/mol  logS: -3.01787  SlogP: 1.4486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149408  Sterimol/B1: 2.07174  Sterimol/B2: 3.52846  Sterimol/B3: 4.52662
  Sterimol/B4: 7.73009  Sterimol/L: 13.4174 
 
 Surface and Volume Properties
  Accessible surface: 511.77  Positive charged surface: 266.617  Negative charged surface: 245.152  Volume: 263
  Hydrophobic surface: 353.558  Hydrophilic surface: 158.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.