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IFLAB-ZINC00984114

 MMsINC code: MMs01982805
Type: Neutral
Formula: C11H10ClN3OS
SMILES:   Clc1cc(ccc1)CSC1=NC(=O)C(=NN1)C
InChI:   InChI=1/C11H10ClN3OS/c1-7-10(16)13-11(15-14-7)17-6-8-3-2-4-9(12)5-8/h2-5H,6H2,1H3,(H,13,15,16)

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Potential Energy
Epot(MMFF94)=47.6789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.74 g/mol  logS: -4.48946  SlogP: 2.7013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575224  Sterimol/B1: 3.54051  Sterimol/B2: 3.71467  Sterimol/B3: 4.26245
  Sterimol/B4: 4.64422  Sterimol/L: 15.5021 
 
 Surface and Volume Properties
  Accessible surface: 476.033  Positive charged surface: 229.212  Negative charged surface: 246.821  Volume: 229
  Hydrophobic surface: 318.208  Hydrophilic surface: 157.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.