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NCID-ZINC01637829

 MMsINC code: MMs02280578
Type: Neutral
Formula: C15H14ClN5O2S2
SMILES:   Clc1cc(S)c(S(=O)(=O)Nc2[nH]nc(n2)Nc2ccccc2)cc1C
InChI:   InChI=1/C15H14ClN5O2S2/c1-9-7-13(12(24)8-11(9)16)25(22,23)21-15-18-14(19-20-15)17-10-5-3-2-4-6-10/h2-8,24H,1H3,(H3,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=42.8917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.895 g/mol  logS: -6.38176  SlogP: 3.59962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131485  Sterimol/B1: 2.20198  Sterimol/B2: 3.9921  Sterimol/B3: 4.78773
  Sterimol/B4: 8.28582  Sterimol/L: 15.0721 
 
 Surface and Volume Properties
  Accessible surface: 599.716  Positive charged surface: 300.334  Negative charged surface: 299.382  Volume: 323.75
  Hydrophobic surface: 400.002  Hydrophilic surface: 199.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.