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IFLAB-ZINC00148866

 MMsINC code: MMs01975946
Type: Neutral
Formula: C16H14ClN3O2S
SMILES:   Clc1ccc(NC(=O)CN2C=Nc3sc(cc3C2=O)CC)cc1
InChI:   InChI=1/C16H14ClN3O2S/c1-2-12-7-13-15(23-12)18-9-20(16(13)22)8-14(21)19-11-5-3-10(17)4-6-11/h3-7,9H,2,8H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=55.1277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.826 g/mol  logS: -5.19263  SlogP: 3.71817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429466  Sterimol/B1: 3.20776  Sterimol/B2: 3.70257  Sterimol/B3: 3.75035
  Sterimol/B4: 6.57205  Sterimol/L: 17.4489 
 
 Surface and Volume Properties
  Accessible surface: 583.994  Positive charged surface: 308.854  Negative charged surface: 275.14  Volume: 304.375
  Hydrophobic surface: 448.472  Hydrophilic surface: 135.522
 
 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.