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IFLAB-ZINC05299289

 MMsINC code: MMs02089657
Type: Neutral
Formula: C16H13ClN2OS3
SMILES:   Clc1ccc(SCC(=O)Nc2sc3c(n2)c(SC)ccc3)cc1
InChI:   InChI=1/C16H13ClN2OS3/c1-21-12-3-2-4-13-15(12)19-16(23-13)18-14(20)9-22-11-7-5-10(17)6-8-11/h2-8H,9H2,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=74.2802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.944 g/mol  logS: -7.44525  SlogP: 5.4024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00305814  Sterimol/B1: 2.37708  Sterimol/B2: 2.37902  Sterimol/B3: 2.54427
  Sterimol/B4: 7.24369  Sterimol/L: 20.0689 
 
 Surface and Volume Properties
  Accessible surface: 615.82  Positive charged surface: 277.925  Negative charged surface: 337.896  Volume: 325.25
  Hydrophobic surface: 461.553  Hydrophilic surface: 154.267
 
 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.