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ASINEX-ZINC04814652

 MMsINC code: MMs00372565
Type: Neutral
Formula: C16H16ClN5OS2
SMILES:   Clc1ccc(cc1)-c1nnc(SC(C(=O)Nc2sccn2)C)n1CC
InChI:   InChI=1/C16H16ClN5OS2/c1-3-22-13(11-4-6-12(17)7-5-11)20-21-16(22)25-10(2)14(23)19-15-18-8-9-24-15/h4-10H,3H2,1-2H3,(H,18,19,23)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=75.0788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.923 g/mol  logS: -7.0427  SlogP: 4.4606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214631  Sterimol/B1: 2.36103  Sterimol/B2: 2.47791  Sterimol/B3: 3.96257
  Sterimol/B4: 6.89258  Sterimol/L: 21.1535 
 
 Surface and Volume Properties
  Accessible surface: 631.128  Positive charged surface: 324.336  Negative charged surface: 306.792  Volume: 338.625
  Hydrophobic surface: 470.296  Hydrophilic surface: 160.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.