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PUBCHEM-ZINC02760782

 MMsINC code: MMs02918487
Type: Neutral
Formula: C17H20N4O4S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)c1nn(C)c(c1)C(OCC)=O
InChI:   InChI=1/C17H20N4O4S/c1-3-25-17(24)11-8-10(20-21(11)2)15(23)19-16-13(14(18)22)9-6-4-5-7-12(9)26-16/h8H,3-7H2,1-2H3,(H2,18,22)(H,19,23)

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Potential Energy
Epot(MMFF94)=60.1151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.437 g/mol  logS: -4.00564  SlogP: 2.24744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149294  Sterimol/B1: 3.06748  Sterimol/B2: 3.06861  Sterimol/B3: 4.5562
  Sterimol/B4: 4.95801  Sterimol/L: 20.3893 
 
 Surface and Volume Properties
  Accessible surface: 639.772  Positive charged surface: 439.579  Negative charged surface: 200.194  Volume: 334.25
  Hydrophobic surface: 417.032  Hydrophilic surface: 222.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.