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CHEMDIV-ZINC06819884

 MMsINC code: MMs01043345
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1cc(cc1)CCNC(=O)Cn1ncc2c1-c1cc(ccc1OC2)C
InChI:   InChI=1/C19H19N3O2S/c1-13-2-3-17-16(8-13)19-15(11-24-17)9-21-22(19)10-18(23)20-6-4-14-5-7-25-12-14/h2-3,5,7-9,12H,4,6,10-11H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=83.9751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -4.4125  SlogP: 3.70409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736114  Sterimol/B1: 2.3935  Sterimol/B2: 2.91808  Sterimol/B3: 4.48896
  Sterimol/B4: 9.10055  Sterimol/L: 16.6757 
 
 Surface and Volume Properties
  Accessible surface: 609.217  Positive charged surface: 374.821  Negative charged surface: 234.396  Volume: 333.875
  Hydrophobic surface: 525.033  Hydrophilic surface: 84.184
 
 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.