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AURORAFEINCHEMIE-ZINC00902231

 MMsINC code: MMs00447780
Type: Neutral
Formula: C12H12ClN5O4S
SMILES:   Clc1ccccc1S(=O)(=O)NC(=O)Nc1nc(nc(OC)n1)C
InChI:   InChI=1/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)

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Potential Energy
Epot(MMFF94)=-66.8586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.778 g/mol  logS: -4.5209  SlogP: 1.35242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144511  Sterimol/B1: 3.28021  Sterimol/B2: 3.91668  Sterimol/B3: 5.605
  Sterimol/B4: 6.68929  Sterimol/L: 14.0042 
 
 Surface and Volume Properties
  Accessible surface: 548.328  Positive charged surface: 310.37  Negative charged surface: 237.958  Volume: 284.75
  Hydrophobic surface: 356.154  Hydrophilic surface: 192.174
 
 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.