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IFLAB-ZINC04941740

 MMsINC code: MMs02068897
Type: Neutral
Formula: C16H17ClN4O2S
SMILES:   Clc1ccc(-n2nc3c(CSC3)c2NC(=O)C(=O)NCCC)cc1
InChI:   InChI=1/C16H17ClN4O2S/c1-2-7-18-15(22)16(23)19-14-12-8-24-9-13(12)20-21(14)11-5-3-10(17)4-6-11/h3-6H,2,7-9H2,1H3,(H,18,22)(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.857 g/mol  logS: -4.72874  SlogP: 3.27  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415118  Sterimol/B1: 2.95386  Sterimol/B2: 3.39119  Sterimol/B3: 6.47203
  Sterimol/B4: 7.8414  Sterimol/L: 15.9687 
 
 Surface and Volume Properties
  Accessible surface: 611.286  Positive charged surface: 336.326  Negative charged surface: 274.96  Volume: 320.875
  Hydrophobic surface: 433.509  Hydrophilic surface: 177.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.