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IFLAB-ZINC01321147

 MMsINC code: MMs01984289
Type: Neutral
Formula: C18H19N3O3S
SMILES:   s1c2N=NN(C(C(OC(CC)C)=O)C)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C18H19N3O3S/c1-4-11(2)24-18(23)12(3)21-17(22)14-10-15(25-16(14)19-20-21)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=74.8792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -5.70648  SlogP: 4.5998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522086  Sterimol/B1: 2.22164  Sterimol/B2: 3.16816  Sterimol/B3: 4.73615
  Sterimol/B4: 6.83744  Sterimol/L: 18.872 
 
 Surface and Volume Properties
  Accessible surface: 619.404  Positive charged surface: 326.875  Negative charged surface: 292.529  Volume: 332.125
  Hydrophobic surface: 503.085  Hydrophilic surface: 116.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.