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CHEMDIV-ZINC06817496

 MMsINC code: MMs01041004
Type: Neutral
Formula: C19H17N3O2S
SMILES:   S(C)c1cc(NC(=O)c2nn(c-3c2COc2c-3cccc2)C)ccc1
InChI:   InChI=1/C19H17N3O2S/c1-22-18-14-8-3-4-9-16(14)24-11-15(18)17(21-22)19(23)20-12-6-5-7-13(10-12)25-2/h3-10H,11H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=111.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.43 g/mol  logS: -5.4272  SlogP: 4.5793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131218  Sterimol/B1: 2.41643  Sterimol/B2: 2.5319  Sterimol/B3: 3.40344
  Sterimol/B4: 7.74681  Sterimol/L: 18.3192 
 
 Surface and Volume Properties
  Accessible surface: 596.901  Positive charged surface: 359.998  Negative charged surface: 236.903  Volume: 325.125
  Hydrophobic surface: 465.97  Hydrophilic surface: 130.931
 
 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.