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PUBCHEM-ZINC04407648

 MMsINC code: MMs03119661
Type: Neutral
Formula: C19H18ClN3O2S
SMILES:   Clc1cc(ccc1)-c1nc(on1)C1N(CCCC1)C(=O)Cc1sccc1
InChI:   InChI=1/C19H18ClN3O2S/c20-14-6-3-5-13(11-14)18-21-19(25-22-18)16-8-1-2-9-23(16)17(24)12-15-7-4-10-26-15/h3-7,10-11,16H,1-2,8-9,12H2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=101.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.891 g/mol  logS: -6.34835  SlogP: 4.84327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108452  Sterimol/B1: 2.69997  Sterimol/B2: 4.82477  Sterimol/B3: 5.80481
  Sterimol/B4: 7.6748  Sterimol/L: 15.5579 
 
 Surface and Volume Properties
  Accessible surface: 634.8  Positive charged surface: 332.996  Negative charged surface: 301.804  Volume: 345.5
  Hydrophobic surface: 588.846  Hydrophilic surface: 45.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.