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COMGENEX-ZINC04711820

 MMsINC code: MMs01154425
Type: Neutral
Formula: C16H18ClN3O2S
SMILES:   Clc1cc(ccc1)C(=O)N(CC(C)C)CC(=O)Nc1sccn1
InChI:   InChI=1/C16H18ClN3O2S/c1-11(2)9-20(10-14(21)19-16-18-6-7-23-16)15(22)12-4-3-5-13(17)8-12/h3-8,11H,9-10H2,1-2H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.858 g/mol  logS: -4.35786  SlogP: 3.5334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855064  Sterimol/B1: 2.80406  Sterimol/B2: 3.87331  Sterimol/B3: 4.70358
  Sterimol/B4: 7.70389  Sterimol/L: 14.4954 
 
 Surface and Volume Properties
  Accessible surface: 568.653  Positive charged surface: 313.3  Negative charged surface: 255.353  Volume: 314
  Hydrophobic surface: 454.382  Hydrophilic surface: 114.271
 
 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.