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CHEMDIV-ZINC00087018

 MMsINC code: MMs00831684
Type: Neutral
Formula: C16H21N3O3S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)Cn1nc(cc1C)C
InChI:   InChI=1/C16H21N3O3S/c1-6-22-16(21)14-11(4)12(5)23-15(14)17-13(20)8-19-10(3)7-9(2)18-19/h7H,6,8H2,1-5H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=71.1804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.428 g/mol  logS: -3.48595  SlogP: 3.26008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802707  Sterimol/B1: 2.36452  Sterimol/B2: 3.90888  Sterimol/B3: 4.38493
  Sterimol/B4: 10.0461  Sterimol/L: 15.5245 
 
 Surface and Volume Properties
  Accessible surface: 628.481  Positive charged surface: 390.853  Negative charged surface: 237.628  Volume: 319.625
  Hydrophobic surface: 527.59  Hydrophilic surface: 100.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.