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ENAMINE-ZINC03546148

 MMsINC code: MMs01500910
Type: Neutral
Formula: C16H17N3O4S
SMILES:   S1C=CN2C1=NC(=CC2=O)COC(=O)c1[nH]c(C)c(C(O)C)c1C
InChI:   InChI=1/C16H17N3O4S/c1-8-13(10(3)20)9(2)17-14(8)15(22)23-7-11-6-12(21)19-4-5-24-16(19)18-11/h4-6,10,17,20H,7H2,1-3H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=49.6671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.395 g/mol  logS: -2.844  SlogP: 2.23724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441128  Sterimol/B1: 2.19476  Sterimol/B2: 3.43963  Sterimol/B3: 4.44347
  Sterimol/B4: 7.18804  Sterimol/L: 17.5099 
 
 Surface and Volume Properties
  Accessible surface: 593.253  Positive charged surface: 329.385  Negative charged surface: 263.868  Volume: 308.5
  Hydrophobic surface: 340.496  Hydrophilic surface: 252.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.