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PUBCHEM-ZINC03630276

 MMsINC code: MMs03027218
Type: Neutral
Formula: C10H10ClN5S2
SMILES:   ClC/1=NSS\C\1=N\c1n(ncc1C#N)C(C)(C)C
InChI:   InChI=1/C10H10ClN5S2/c1-10(2,3)16-8(6(4-12)5-13-16)14-9-7(11)15-18-17-9/h5H,1-3H3/b14-9+

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Potential Energy
Epot(MMFF94)=106.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.81 g/mol  logS: -5.47415  SlogP: 3.79858  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.262588  Sterimol/B1: 2.00493  Sterimol/B2: 4.8804  Sterimol/B3: 5.34198
  Sterimol/B4: 5.83601  Sterimol/L: 10.6838 
 
 Surface and Volume Properties
  Accessible surface: 447.148  Positive charged surface: 236.144  Negative charged surface: 211.004  Volume: 244.25
  Hydrophobic surface: 261.561  Hydrophilic surface: 185.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.