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CHEMDIV-ZINC06806324

 MMsINC code: MMs01033648
Type: Neutral
Formula: C19H18ClN3O2S
SMILES:   Clc1cc(ccc1NC(=O)c1cc2sc(nc2cc1)N1CCOCC1)C
InChI:   InChI=1/C19H18ClN3O2S/c1-12-2-4-15(14(20)10-12)21-18(24)13-3-5-16-17(11-13)26-19(22-16)23-6-8-25-9-7-23/h2-5,10-11H,6-9H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.891 g/mol  logS: -6.06882  SlogP: 4.34702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141929  Sterimol/B1: 2.96006  Sterimol/B2: 3.35202  Sterimol/B3: 3.36386
  Sterimol/B4: 5.37238  Sterimol/L: 20.3989 
 
 Surface and Volume Properties
  Accessible surface: 639.562  Positive charged surface: 379.173  Negative charged surface: 260.388  Volume: 343.75
  Hydrophobic surface: 560.07  Hydrophilic surface: 79.492
 
 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.