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IBS-ZINC00532661

 MMsINC code: MMs01748332
Type: Neutral
Formula: C12H12Cl2N4S
SMILES:   Clc1cc(Cl)ccc1-c1nnc(SCC(C)=C)n1N
InChI:   InChI=1/C12H12Cl2N4S/c1-7(2)6-19-12-17-16-11(18(12)15)9-4-3-8(13)5-10(9)14/h3-5H,1,6,15H2,2H3

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Potential Energy
Epot(MMFF94)=51.9749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.228 g/mol  logS: -6.25387  SlogP: 3.6339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316301  Sterimol/B1: 2.57262  Sterimol/B2: 2.59723  Sterimol/B3: 3.87678
  Sterimol/B4: 5.98684  Sterimol/L: 17.4432 
 
 Surface and Volume Properties
  Accessible surface: 527.431  Positive charged surface: 230.087  Negative charged surface: 297.344  Volume: 269.5
  Hydrophobic surface: 365.513  Hydrophilic surface: 161.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.