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PUBCHEM-ZINC05884558

 MMsINC code: MMs03428134
Type: Neutral
Formula: C7H7ClN4S
SMILES:   Clc1nc(SCC)c2nc[nH]c2n1
InChI:   InChI=1/C7H7ClN4S/c1-2-13-6-4-5(10-3-9-4)11-7(8)12-6/h3H,2H2,1H3,(H,9,10,11,12)

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Potential Energy
Epot(MMFF94)=22.1782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.68 g/mol  logS: -4.46784  SlogP: 2.1183  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0185086  Sterimol/B1: 2.37694  Sterimol/B2: 2.37788  Sterimol/B3: 3.23896
  Sterimol/B4: 6.58288  Sterimol/L: 12.1126 
 
 Surface and Volume Properties
  Accessible surface: 393.694  Positive charged surface: 229.983  Negative charged surface: 163.712  Volume: 176.75
  Hydrophobic surface: 246.294  Hydrophilic surface: 147.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.