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MAYBRIDGE-ZINC00100633

 MMsINC code: MMs02131708
Type: Neutral
Formula: C13H13Cl2N3OS
SMILES:   Clc1cccc(Cl)c1CSC=1NC(=O)/C(/N=1)=C/N(C)C
InChI:   InChI=1/C13H13Cl2N3OS/c1-18(2)6-11-12(19)17-13(16-11)20-7-8-9(14)4-3-5-10(8)15/h3-6H,7H2,1-2H3,(H,16,17,19)/b11-6-

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Potential Energy
Epot(MMFF94)=50.7409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.239 g/mol  logS: -4.91436  SlogP: 3.3818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772641  Sterimol/B1: 2.75624  Sterimol/B2: 4.74486  Sterimol/B3: 4.74635
  Sterimol/B4: 6.81004  Sterimol/L: 15.2816 
 
 Surface and Volume Properties
  Accessible surface: 531.345  Positive charged surface: 277.832  Negative charged surface: 253.513  Volume: 280.625
  Hydrophobic surface: 408.566  Hydrophilic surface: 122.779
 
 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.