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NCID-ZINC01634422

 MMsINC code: MMs02278447
Type: Neutral
Formula: C19H18N4O3S
SMILES:   S(CC(=O)Nc1cc(ccc1)C)c1oc(nn1)-c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H18N4O3S/c1-12-4-3-5-16(10-12)21-17(25)11-27-19-23-22-18(26-19)14-6-8-15(9-7-14)20-13(2)24/h3-10H,11H2,1-2H3,(H,20,24)(H,21,25)

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Potential Energy
Epot(MMFF94)=93.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.444 g/mol  logS: -7.65485  SlogP: 3.73422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00821155  Sterimol/B1: 2.2366  Sterimol/B2: 2.28342  Sterimol/B3: 3.5433
  Sterimol/B4: 5.48487  Sterimol/L: 24.1654 
 
 Surface and Volume Properties
  Accessible surface: 667.644  Positive charged surface: 377.303  Negative charged surface: 290.341  Volume: 349.5
  Hydrophobic surface: 468.358  Hydrophilic surface: 199.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.