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NCID-ZINC01661309

 MMsINC code: MMs02298440
Type: Neutral
Formula: C14H9ClN2OS2
SMILES:   Clc1cc(NC(Sc2sc3c(n2)cccc3)=O)ccc1
InChI:   InChI=1/C14H9ClN2OS2/c15-9-4-3-5-10(8-9)16-13(18)20-14-17-11-6-1-2-7-12(11)19-14/h1-8H,(H,16,18)

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Potential Energy
Epot(MMFF94)=62.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.824 g/mol  logS: -6.47981  SlogP: 5.2739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132592  Sterimol/B1: 2.63515  Sterimol/B2: 3.23169  Sterimol/B3: 4.64228
  Sterimol/B4: 5.13743  Sterimol/L: 16.6317 
 
 Surface and Volume Properties
  Accessible surface: 521.401  Positive charged surface: 223.128  Negative charged surface: 298.273  Volume: 265.625
  Hydrophobic surface: 451.016  Hydrophilic surface: 70.385
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.