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IFLAB-ZINC04941775

 MMsINC code: MMs02068928
Type: Neutral
Formula: C17H17ClN4O2S
SMILES:   Clc1ccc(-n2nc3c(CSC3)c2NC(=O)C(=O)N2CCCC2)cc1
InChI:   InChI=1/C17H17ClN4O2S/c18-11-3-5-12(6-4-11)22-15(13-9-25-10-14(13)20-22)19-16(23)17(24)21-7-1-2-8-21/h3-6H,1-2,7-10H2,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.868 g/mol  logS: -4.64615  SlogP: 3.3662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583649  Sterimol/B1: 2.56449  Sterimol/B2: 4.09636  Sterimol/B3: 5.78496
  Sterimol/B4: 7.53302  Sterimol/L: 15.425 
 
 Surface and Volume Properties
  Accessible surface: 605.241  Positive charged surface: 340.595  Negative charged surface: 264.646  Volume: 329.875
  Hydrophobic surface: 469.614  Hydrophilic surface: 135.627
 
 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.