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MAYBRIDGE-ZINC01039353

 MMsINC code: MMs02153181
Type: Neutral
Formula: C18H25N3O4S
SMILES:   s1cc(nc1C1=CN(C(C)C)C(=O)N(CC(OCC)=O)C1=O)C(C)(C)C
InChI:   InChI=1/C18H25N3O4S/c1-7-25-14(22)9-21-16(23)12(8-20(11(2)3)17(21)24)15-19-13(10-26-15)18(4,5)6/h8,10-11H,7,9H2,1-6H3

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Potential Energy
Epot(MMFF94)=48.4684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.481 g/mol  logS: -2.98851  SlogP: 3.0172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0824667  Sterimol/B1: 2.15856  Sterimol/B2: 3.28758  Sterimol/B3: 3.79904
  Sterimol/B4: 11.9255  Sterimol/L: 15.6781 
 
 Surface and Volume Properties
  Accessible surface: 657.126  Positive charged surface: 426.693  Negative charged surface: 230.433  Volume: 358.5
  Hydrophobic surface: 446.559  Hydrophilic surface: 210.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.