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PUBCHEM-ZINC06573383

 MMsINC code: MMs03804068
Type: Neutral
Formula: C17H17N3O4S
SMILES:   S(Cc1oc(cc1)C(OC)=O)c1[nH]nc(n1)-c1ccc(OCC)cc1
InChI:   InChI=1/C17H17N3O4S/c1-3-23-12-6-4-11(5-7-12)15-18-17(20-19-15)25-10-13-8-9-14(24-13)16(21)22-2/h4-9H,3,10H2,1-2H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=67.6249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.406 g/mol  logS: -6.72389  SlogP: 3.8087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448821  Sterimol/B1: 2.53459  Sterimol/B2: 4.39841  Sterimol/B3: 4.52347
  Sterimol/B4: 8.48759  Sterimol/L: 20.4147 
 
 Surface and Volume Properties
  Accessible surface: 649.523  Positive charged surface: 409.871  Negative charged surface: 239.653  Volume: 326.25
  Hydrophobic surface: 443.487  Hydrophilic surface: 206.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.