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PUBCHEM-ZINC05845870

 MMsINC code: MMs03413543
Type: Neutral
Formula: C16H21N3O3S
SMILES:   S(=O)(=O)(c1cc(cc(c1)C)C)c1nc(OC(CC)C)nc(N)c1
InChI:   InChI=1/C16H21N3O3S/c1-5-12(4)22-16-18-14(17)9-15(19-16)23(20,21)13-7-10(2)6-11(3)8-13/h6-9,12H,5H2,1-4H3,(H2,17,18,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=42.3443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.428 g/mol  logS: -5.05184  SlogP: 2.68574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114815  Sterimol/B1: 3.61889  Sterimol/B2: 4.4437  Sterimol/B3: 5.46646
  Sterimol/B4: 6.50022  Sterimol/L: 15.7808 
 
 Surface and Volume Properties
  Accessible surface: 604.415  Positive charged surface: 374.64  Negative charged surface: 229.775  Volume: 313.625
  Hydrophobic surface: 402.556  Hydrophilic surface: 201.859
 
 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.