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IFLAB-ZINC03007339

 MMsINC code: MMs02004341
Type: Neutral
Formula: C16H18ClN3OS2
SMILES:   Clc1ccccc1-c1nc(sn1)SCC(=O)NC1CCCCC1
InChI:   InChI=1/C16H18ClN3OS2/c17-13-9-5-4-8-12(13)15-19-16(23-20-15)22-10-14(21)18-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,21)

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Potential Energy
Epot(MMFF94)=61.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.925 g/mol  logS: -7.40815  SlogP: 4.3995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187205  Sterimol/B1: 2.48971  Sterimol/B2: 2.82375  Sterimol/B3: 3.62016
  Sterimol/B4: 6.24066  Sterimol/L: 20.6642 
 
 Surface and Volume Properties
  Accessible surface: 610.455  Positive charged surface: 375.39  Negative charged surface: 235.064  Volume: 324.375
  Hydrophobic surface: 498.769  Hydrophilic surface: 111.686
 
 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.