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ENAMINE-ZINC06510790

 MMsINC code: MMs01667326
Type: Neutral
Formula: C17H16ClN3OS
SMILES:   Clc1ccccc1Cn1nc(c2cc(sc12)C(=O)NC1CC1)C
InChI:   InChI=1/C17H16ClN3OS/c1-10-13-8-15(16(22)19-12-6-7-12)23-17(13)21(20-10)9-11-4-2-3-5-14(11)18/h2-5,8,12H,6-7,9H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=105.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.854 g/mol  logS: -5.64687  SlogP: 4.26652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671688  Sterimol/B1: 2.25432  Sterimol/B2: 2.69967  Sterimol/B3: 4.53589
  Sterimol/B4: 9.40013  Sterimol/L: 16.2762 
 
 Surface and Volume Properties
  Accessible surface: 580.045  Positive charged surface: 319.463  Negative charged surface: 254.905  Volume: 314.125
  Hydrophobic surface: 467.478  Hydrophilic surface: 112.567
 
 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.