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PUBCHEM-ZINC02762911

 MMsINC code: MMs02919069
Type: Neutral
Formula: C18H20N2O5S
SMILES:   s1c(NC(=O)c2cc(C)c([N+](=O)[O-])cc2)c(cc1C(C)C)C(OCC)=O
InChI:   InChI=1/C18H20N2O5S/c1-5-25-18(22)13-9-15(10(2)3)26-17(13)19-16(21)12-6-7-14(20(23)24)11(4)8-12/h6-10H,5H2,1-4H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=92.0829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.433 g/mol  logS: -5.69645  SlogP: 4.51712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293131  Sterimol/B1: 2.5707  Sterimol/B2: 3.60214  Sterimol/B3: 3.64673
  Sterimol/B4: 10.4609  Sterimol/L: 16.1144 
 
 Surface and Volume Properties
  Accessible surface: 639.527  Positive charged surface: 367.184  Negative charged surface: 272.343  Volume: 343.5
  Hydrophobic surface: 444.984  Hydrophilic surface: 194.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.