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CHEMDIV-ZINC04359194

 MMsINC code: MMs00934429
Type: Neutral
Formula: C19H20ClN3O2S
SMILES:   Clc1cc2sc(nc2cc1)N(C(=O)c1ccccc1OC)CCN(C)C
InChI:   InChI=1/C19H20ClN3O2S/c1-22(2)10-11-23(18(24)14-6-4-5-7-16(14)25-3)19-21-15-9-8-13(20)12-17(15)26-19/h4-9,12H,10-11H2,1-3H3

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Potential Energy
Epot(MMFF94)=108.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.907 g/mol  logS: -5.21829  SlogP: 4.1667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139944  Sterimol/B1: 2.40501  Sterimol/B2: 4.29225  Sterimol/B3: 4.42462
  Sterimol/B4: 9.38969  Sterimol/L: 17.2821 
 
 Surface and Volume Properties
  Accessible surface: 638.265  Positive charged surface: 405.576  Negative charged surface: 232.689  Volume: 359.625
  Hydrophobic surface: 583.472  Hydrophilic surface: 54.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00934430
CHEMDIV-ZINC04359194