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MAYBRIDGE-ZINC00089238

 MMsINC code: MMs02129900
Type: Neutral
Formula: C14H21N3O3S
SMILES:   S(CC(=O)C(C)(C)C)c1nc(cc(OC(=O)N(C)C)n1)C
InChI:   InChI=1/C14H21N3O3S/c1-9-7-11(20-13(19)17(5)6)16-12(15-9)21-8-10(18)14(2,3)4/h7H,8H2,1-6H3

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Potential Energy
Epot(MMFF94)=37.8118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.406 g/mol  logS: -3.56094  SlogP: 2.55272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0543247  Sterimol/B1: 2.40257  Sterimol/B2: 3.62354  Sterimol/B3: 3.62505
  Sterimol/B4: 9.98806  Sterimol/L: 14.4714 
 
 Surface and Volume Properties
  Accessible surface: 565.459  Positive charged surface: 400.764  Negative charged surface: 164.696  Volume: 300.875
  Hydrophobic surface: 398.685  Hydrophilic surface: 166.774
 
 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.