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PUBCHEM-ZINC05648981

 MMsINC code: MMs03335236
Type: Neutral
Formula: C10H7Cl2N3OS
SMILES:   Clc1c(cccc1Cl)\C=N\NC=1SCC(=O)N=1
InChI:   InChI=1/C10H7Cl2N3OS/c11-7-3-1-2-6(9(7)12)4-13-15-10-14-8(16)5-17-10/h1-4H,5H2,(H,14,15,16)/b13-4+

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Potential Energy
Epot(MMFF94)=61.0294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.158 g/mol  logS: -4.91759  SlogP: 2.5463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00504255  Sterimol/B1: 2.38121  Sterimol/B2: 2.38389  Sterimol/B3: 3.34861
  Sterimol/B4: 5.84595  Sterimol/L: 14.2026 
 
 Surface and Volume Properties
  Accessible surface: 459.982  Positive charged surface: 209.134  Negative charged surface: 250.848  Volume: 228
  Hydrophobic surface: 297.175  Hydrophilic surface: 162.807
 
 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.