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IFLAB-ZINC00189306

 MMsINC code: MMs01976907
Type: Neutral
Formula: C15H16N2O4S
SMILES:   s1c2c(cc1C(=O)N1CC(OC(C1)C)C)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C15H16N2O4S/c1-9-7-16(8-10(2)21-9)15(18)14-6-11-5-12(17(19)20)3-4-13(11)22-14/h3-6,9-10H,7-8H2,1-2H3/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=109.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.369 g/mol  logS: -4.8145  SlogP: 3.0589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700514  Sterimol/B1: 2.23813  Sterimol/B2: 3.09675  Sterimol/B3: 5.25951
  Sterimol/B4: 5.33682  Sterimol/L: 16.9853 
 
 Surface and Volume Properties
  Accessible surface: 522.764  Positive charged surface: 275.637  Negative charged surface: 241.958  Volume: 281.625
  Hydrophobic surface: 357.126  Hydrophilic surface: 165.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.