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CHEMDIV-ZINC01770304

 MMsINC code: MMs00867781
Type: Neutral
Formula: C19H22N4O3S
SMILES:   s1c(nnc1NC(=O)C(N1C(=O)c2c(cccc2)C1=O)C(CC)C)C(C)C
InChI:   InChI=1/C19H22N4O3S/c1-5-11(4)14(15(24)20-19-22-21-16(27-19)10(2)3)23-17(25)12-8-6-7-9-13(12)18(23)26/h6-11,14H,5H2,1-4H3,(H,20,22,24)/t11-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=77.7094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.476 g/mol  logS: -5.51117  SlogP: 3.3109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757013  Sterimol/B1: 2.23252  Sterimol/B2: 3.2406  Sterimol/B3: 5.07837
  Sterimol/B4: 9.44414  Sterimol/L: 17.4769 
 
 Surface and Volume Properties
  Accessible surface: 642.67  Positive charged surface: 359.35  Negative charged surface: 283.32  Volume: 355.125
  Hydrophobic surface: 441.372  Hydrophilic surface: 201.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.