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IBS-ZINC05461484

 MMsINC code: MMs01950751
Type: Neutral
Formula: C14H9Cl2N3OS
SMILES:   Clc1cc(ccc1Cl)C(=O)CSc1[nH]c2cccnc2n1
InChI:   InChI=1/C14H9Cl2N3OS/c15-9-4-3-8(6-10(9)16)12(20)7-21-14-18-11-2-1-5-17-13(11)19-14/h1-6H,7H2,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=53.3762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.218 g/mol  logS: -6.97447  SlogP: 4.2397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00284366  Sterimol/B1: 2.37478  Sterimol/B2: 2.37533  Sterimol/B3: 4.65312
  Sterimol/B4: 5.14707  Sterimol/L: 17.5654 
 
 Surface and Volume Properties
  Accessible surface: 542.75  Positive charged surface: 240.998  Negative charged surface: 301.751  Volume: 279.5
  Hydrophobic surface: 398.147  Hydrophilic surface: 144.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.