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ASINEX-ZINC04814653

 MMsINC code: MMs00372566
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-/m1/s1

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Potential Energy
Epot(MMFF94)=74.9525 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: 0.0280213  Sterimol/B1: 2.50254  Sterimol/B2: 3.18636  Sterimol/B3: 3.44667
  Sterimol/B4: 6.88698  Sterimol/L: 21.1307 
 
 Surface and Volume Properties
  Accessible surface: 627.317  Positive charged surface: 320.752  Negative charged surface: 306.565  Volume: 339.5
  Hydrophobic surface: 467.084  Hydrophilic surface: 160.233
 
 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.