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IFLAB-ZINC05299193

 MMsINC code: MMs02089561
Type: Neutral
Formula: C16H13ClN2OS3
SMILES:   Clc1ccc(SCC(=O)Nc2sc3cc(SC)ccc3n2)cc1
InChI:   InChI=1/C16H13ClN2OS3/c1-21-12-6-7-13-14(8-12)23-16(18-13)19-15(20)9-22-11-4-2-10(17)3-5-11/h2-8H,9H2,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=65.2872 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: 0.00288183  Sterimol/B1: 2.3746  Sterimol/B2: 2.37813  Sterimol/B3: 3.30367
  Sterimol/B4: 5.70662  Sterimol/L: 22.306 
 
 Surface and Volume Properties
  Accessible surface: 618.742  Positive charged surface: 270.18  Negative charged surface: 348.562  Volume: 327.5
  Hydrophobic surface: 466.146  Hydrophilic surface: 152.596
 
 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.