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IFLAB-ZINC02723662

 MMsINC code: MMs02002692
Type: Neutral
Formula: C18H16ClN3OS
SMILES:   Clc1cc(-n2ccnc2SCC(=O)Nc2ccc(cc2)C)ccc1
InChI:   InChI=1/C18H16ClN3OS/c1-13-5-7-15(8-6-13)21-17(23)12-24-18-20-9-10-22(18)16-4-2-3-14(19)11-16/h2-11H,12H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=91.6663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.865 g/mol  logS: -6.53475  SlogP: 4.56492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257191  Sterimol/B1: 3.21346  Sterimol/B2: 3.64478  Sterimol/B3: 4.58337
  Sterimol/B4: 7.08945  Sterimol/L: 17.8075 
 
 Surface and Volume Properties
  Accessible surface: 621.593  Positive charged surface: 342.422  Negative charged surface: 279.172  Volume: 326.125
  Hydrophobic surface: 524.728  Hydrophilic surface: 96.865
 
 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.