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NCID-ZINC01562300

 MMsINC code: MMs02224295
Type: Neutral
Formula: C6H5ClN4S
SMILES:   ClC=1NC(=S)c2c(n(nc2)C)N=1
InChI:   InChI=1/C6H5ClN4S/c1-11-4-3(2-8-11)5(12)10-6(7)9-4/h2H,1H3,(H,9,10,12)

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Potential Energy
Epot(MMFF94)=16.2313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.653 g/mol  logS: -2.90728  SlogP: 1.2843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197957  Sterimol/B1: 2.33236  Sterimol/B2: 2.51296  Sterimol/B3: 4.57397
  Sterimol/B4: 5.20747  Sterimol/L: 10.4264 
 
 Surface and Volume Properties
  Accessible surface: 362.253  Positive charged surface: 172.029  Negative charged surface: 190.224  Volume: 157.25
  Hydrophobic surface: 145.639  Hydrophilic surface: 216.614
 
 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.