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AURORAFEINCHEMIE-ZINC02565331

 MMsINC code: MMs00454835
Type: Neutral
Formula: C12H12Cl2N6O3S
SMILES:   Clc1ccccc1S(=O)(=O)NC(=O)Nc1nc(nc(Cl)n1)N(C)C
InChI:   InChI=1/C12H12Cl2N6O3S/c1-20(2)11-16-9(14)15-10(17-11)18-12(21)19-24(22,23)8-6-4-3-5-7(8)13/h3-6H,1-2H3,(H2,15,16,17,18,19,21)

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Potential Energy
Epot(MMFF94)=-83.7375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.239 g/mol  logS: -5.74167  SlogP: 1.7548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948094  Sterimol/B1: 3.31063  Sterimol/B2: 3.59985  Sterimol/B3: 5.33987
  Sterimol/B4: 6.64783  Sterimol/L: 14.998 
 
 Surface and Volume Properties
  Accessible surface: 586.302  Positive charged surface: 317.92  Negative charged surface: 268.383  Volume: 303.25
  Hydrophobic surface: 423.138  Hydrophilic surface: 163.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.