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OTAVA-ZINC05606093

 MMsINC code: MMs02604097
Type: Neutral
Formula: C16H20N4O4S
SMILES:   s1c(C(OC(C)C)=O)c(nc1NC(=O)CN1C(=CC(=NC1=O)C)C)C
InChI:   InChI=1/C16H20N4O4S/c1-8(2)24-14(22)13-11(5)18-15(25-13)19-12(21)7-20-10(4)6-9(3)17-16(20)23/h6,8H,7H2,1-5H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=58.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.426 g/mol  logS: -3.84439  SlogP: 2.75552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687657  Sterimol/B1: 2.37492  Sterimol/B2: 3.84414  Sterimol/B3: 4.91229
  Sterimol/B4: 8.5695  Sterimol/L: 16.8499 
 
 Surface and Volume Properties
  Accessible surface: 636.425  Positive charged surface: 392.812  Negative charged surface: 243.613  Volume: 330.125
  Hydrophobic surface: 440.102  Hydrophilic surface: 196.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.