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ASINEX-ZINC04540733

 MMsINC code: MMs00350741
Type: Neutral
Formula: C15H13ClN4O2S
SMILES:   Clc1ccc(cc1)-c1nc(on1)CSC=1NC(=O)C(C)=C(N=1)C
InChI:   InChI=1/C15H13ClN4O2S/c1-8-9(2)17-15(19-14(8)21)23-7-12-18-13(20-22-12)10-3-5-11(16)6-4-10/h3-6H,7H2,1-2H3,(H,17,19,21)

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Potential Energy
Epot(MMFF94)=37.8057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.814 g/mol  logS: -6.33859  SlogP: 3.6693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482687  Sterimol/B1: 3.80306  Sterimol/B2: 4.14886  Sterimol/B3: 4.33408
  Sterimol/B4: 4.42823  Sterimol/L: 19.6921 
 
 Surface and Volume Properties
  Accessible surface: 581.562  Positive charged surface: 283.691  Negative charged surface: 297.871  Volume: 298.375
  Hydrophobic surface: 409.265  Hydrophilic surface: 172.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.