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PUBCHEM-ZINC02735707

 MMsINC code: MMs02913402
Type: Neutral
Formula: C18H21N3O5S
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)c1n(nc(c1)C(OCC)=O)C
InChI:   InChI=1/C18H21N3O5S/c1-4-26-17(23)11-9-12(21(2)20-11)15(22)19-16-14(18(24)25-3)10-7-5-6-8-13(10)27-16/h9H,4-8H2,1-3H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=76.2272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.448 g/mol  logS: -4.13525  SlogP: 2.93514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162876  Sterimol/B1: 2.96119  Sterimol/B2: 3.24674  Sterimol/B3: 5.69756
  Sterimol/B4: 5.96804  Sterimol/L: 20.0496 
 
 Surface and Volume Properties
  Accessible surface: 669.091  Positive charged surface: 475.713  Negative charged surface: 193.378  Volume: 351.75
  Hydrophobic surface: 511.634  Hydrophilic surface: 157.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.