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IFLAB-ZINC00427388

 MMsINC code: MMs01978681
Type: Neutral
Formula: C16H18ClN3OS
SMILES:   Clc1cc(-n2ccnc2SCC(=O)NC2CCCC2)ccc1
InChI:   InChI=1/C16H18ClN3OS/c17-12-4-3-7-14(10-12)20-9-8-18-16(20)22-11-15(21)19-13-5-1-2-6-13/h3-4,7-10,13H,1-2,5-6,11H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=65.1249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.859 g/mol  logS: -5.19289  SlogP: 3.6766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437691  Sterimol/B1: 2.72449  Sterimol/B2: 4.48793  Sterimol/B3: 4.61809
  Sterimol/B4: 6.96061  Sterimol/L: 16.9528 
 
 Surface and Volume Properties
  Accessible surface: 596.858  Positive charged surface: 360.529  Negative charged surface: 236.329  Volume: 310
  Hydrophobic surface: 502.061  Hydrophilic surface: 94.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.