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CHEMDIV-ZINC06800294

 MMsINC code: MMs01028806
Type: Neutral
Formula: C16H21N3O4S
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)NC(CO)(C)C)c1ccc(cc1)C
InChI:   InChI=1/C16H21N3O4S/c1-11-5-7-12(8-6-11)13-9-14(19(4)24(22,23)18-13)15(21)17-16(2,3)10-20/h5-9,20H,10H2,1-4H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=75.0773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.427 g/mol  logS: -3.5991  SlogP: 0.74532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539376  Sterimol/B1: 3.30191  Sterimol/B2: 3.42338  Sterimol/B3: 4.19417
  Sterimol/B4: 8.76166  Sterimol/L: 15.3966 
 
 Surface and Volume Properties
  Accessible surface: 590.083  Positive charged surface: 359.364  Negative charged surface: 230.719  Volume: 315.75
  Hydrophobic surface: 407.765  Hydrophilic surface: 182.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.