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CHEMDIV-ZINC06768246

MMsINC code: MMs01017730

Type: Neutral
Formula: C14H12ClN3OS
SMILES:   Clc1c2c(n(nc2)CC(=O)NCc2sccc2)ccc1
InChI:   InChI=1/C14H12ClN3OS/c15-12-4-1-5-13-11(12)8-17-18(13)9-14(19)16-7-10-3-2-6-20-10/h1-6,8H,7,9H2,(H,16,19)

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Potential Energy
Epot(MMFF94)=44.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.789 g/mol  logS: -4.04304  SlogP: 3.6004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391525  Sterimol/B1: 2.5622  Sterimol/B2: 3.04999  Sterimol/B3: 3.27788
  Sterimol/B4: 6.45257  Sterimol/L: 17.5036 
 
 Surface and Volume Properties
  Accessible surface: 535.169  Positive charged surface: 263.788  Negative charged surface: 265.852  Volume: 270.75
  Hydrophobic surface: 469.461  Hydrophilic surface: 65.708
 
 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.