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IBS-ZINC02332653

 MMsINC code: MMs01834923
Type: Neutral
Formula: C16H16ClN3S
SMILES:   Clc1ccc(cc1)-c1c2n(nc1)C(S)=CC(=N2)C(C)(C)C
InChI:   InChI=1/C16H16ClN3S/c1-16(2,3)13-8-14(21)20-15(19-13)12(9-18-20)10-4-6-11(17)7-5-10/h4-9,21H,1-3H3

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Potential Energy
Epot(MMFF94)=87.6325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.844 g/mol  logS: -6.0198  SlogP: 5.0639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912741  Sterimol/B1: 2.41649  Sterimol/B2: 3.55896  Sterimol/B3: 3.67536
  Sterimol/B4: 8.5888  Sterimol/L: 13.6639 
 
 Surface and Volume Properties
  Accessible surface: 544.948  Positive charged surface: 275.183  Negative charged surface: 269.764  Volume: 296.375
  Hydrophobic surface: 416.788  Hydrophilic surface: 128.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.