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IFLAB-ZINC03007340

 MMsINC code: MMs02004342
Type: Neutral
Formula: C17H14ClN3OS2
SMILES:   Clc1ccccc1-c1nc(sn1)SCC(=O)NCc1ccccc1
InChI:   InChI=1/C17H14ClN3OS2/c18-14-9-5-4-8-13(14)16-20-17(24-21-16)23-11-15(22)19-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,22)

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Potential Energy
Epot(MMFF94)=69.6976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.904 g/mol  logS: -7.70491  SlogP: 4.5334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216952  Sterimol/B1: 2.67254  Sterimol/B2: 3.61699  Sterimol/B3: 3.62141
  Sterimol/B4: 5.64905  Sterimol/L: 21.0218 
 
 Surface and Volume Properties
  Accessible surface: 630.633  Positive charged surface: 341.22  Negative charged surface: 289.413  Volume: 329.75
  Hydrophobic surface: 505.564  Hydrophilic surface: 125.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.