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PUBCHEM-ZINC06530213

 MMsINC code: MMs03785613
Type: Neutral
Formula: C15H11Cl2N3S
SMILES:   Clc1cccc(Cl)c1CSc1[nH]nc(n1)-c1ccccc1
InChI:   InChI=1/C15H11Cl2N3S/c16-12-7-4-8-13(17)11(12)9-21-15-18-14(19-20-15)10-5-2-1-3-6-10/h1-8H,9H2,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=52.8556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.246 g/mol  logS: -7.52866  SlogP: 5.3372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546639  Sterimol/B1: 3.06045  Sterimol/B2: 4.74399  Sterimol/B3: 4.74724
  Sterimol/B4: 6.68217  Sterimol/L: 16.9424 
 
 Surface and Volume Properties
  Accessible surface: 554.585  Positive charged surface: 240.305  Negative charged surface: 314.28  Volume: 289.25
  Hydrophobic surface: 443.704  Hydrophilic surface: 110.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.