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IBS-ZINC00530306

 MMsINC code: MMs01747526
Type: Neutral
Formula: C11H10Cl2N4O2S
SMILES:   Clc1cc(Cl)ccc1-c1nnc(SCC(OC)=O)n1N
InChI:   InChI=1/C11H10Cl2N4O2S/c1-19-9(18)5-20-11-16-15-10(17(11)14)7-3-2-6(12)4-8(7)13/h2-4H,5,14H2,1H3

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Potential Energy
Epot(MMFF94)=58.0336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.199 g/mol  logS: -6.14886  SlogP: 2.2308  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0188675  Sterimol/B1: 2.67536  Sterimol/B2: 3.00771  Sterimol/B3: 3.94889
  Sterimol/B4: 4.74478  Sterimol/L: 18.8373 
 
 Surface and Volume Properties
  Accessible surface: 535.176  Positive charged surface: 258.527  Negative charged surface: 276.649  Volume: 264.5
  Hydrophobic surface: 366.047  Hydrophilic surface: 169.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.