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PUBCHEM-ZINC05846580

 MMsINC code: MMs03413997
Type: Neutral
Formula: C15H19N3O3S
SMILES:   S(=O)(=O)(c1cc(ccc1)C)c1nc(OC(CC)C)nc(N)c1
InChI:   InChI=1/C15H19N3O3S/c1-4-11(3)21-15-17-13(16)9-14(18-15)22(19,20)12-7-5-6-10(2)8-12/h5-9,11H,4H2,1-3H3,(H2,16,17,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=39.8382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.401 g/mol  logS: -4.57792  SlogP: 2.37732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114974  Sterimol/B1: 2.507  Sterimol/B2: 2.53372  Sterimol/B3: 6.29125
  Sterimol/B4: 7.70711  Sterimol/L: 15.3592 
 
 Surface and Volume Properties
  Accessible surface: 578.416  Positive charged surface: 351.155  Negative charged surface: 227.261  Volume: 296.5
  Hydrophobic surface: 374.228  Hydrophilic surface: 204.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.