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IBS-ZINC00546271

 MMsINC code: MMs01752567
Type: Neutral
Formula: C16H14ClN3OS
SMILES:   Clc1ccc(-n2nc(c3cc(sc23)C(=O)NC2CC2)C)cc1
InChI:   InChI=1/C16H14ClN3OS/c1-9-13-8-14(15(21)18-11-4-5-11)22-16(13)20(19-9)12-6-2-10(17)3-7-12/h2-3,6-8,11H,4-5H2,1H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=84.6799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.827 g/mol  logS: -5.70283  SlogP: 3.94102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311165  Sterimol/B1: 1.969  Sterimol/B2: 2.62044  Sterimol/B3: 3.26195
  Sterimol/B4: 10.5375  Sterimol/L: 15.8962 
 
 Surface and Volume Properties
  Accessible surface: 572.602  Positive charged surface: 266.612  Negative charged surface: 300.313  Volume: 298.5
  Hydrophobic surface: 471.674  Hydrophilic surface: 100.928
 
 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.