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NCID-ZINC01713577

 MMsINC code: MMs02340012
Type: Neutral
Formula: C6H3Cl2N5S
SMILES:   ClC=1NC(Cl)=NC(N=1)=Nc1sccn1
InChI:   InChI=1/C6H3Cl2N5S/c7-3-10-4(8)12-5(11-3)13-6-9-1-2-14-6/h1-2H,(H,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=-34.0798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.097 g/mol  logS: -3.96455  SlogP: 1.9234  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.19198e-07  Sterimol/B1: 2.18361  Sterimol/B2: 2.18639  Sterimol/B3: 4.22337
  Sterimol/B4: 4.70466  Sterimol/L: 13.1256 
 
 Surface and Volume Properties
  Accessible surface: 400.14  Positive charged surface: 139.442  Negative charged surface: 260.697  Volume: 181.875
  Hydrophobic surface: 147.192  Hydrophilic surface: 252.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.