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NANOSIN-ZINC04252817

 MMsINC code: MMs02204320
Type: Neutral
Formula: C14H15N3O4S
SMILES:   S(=O)(=O)(N(C)c1cc([N+](=O)[O-])c(N)cc1)c1ccc(cc1)C
InChI:   InChI=1/C14H15N3O4S/c1-10-3-6-12(7-4-10)22(20,21)16(2)11-5-8-13(15)14(9-11)17(18)19/h3-9H,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=96.9019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.357 g/mol  logS: -4.10733  SlogP: 2.31052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782821  Sterimol/B1: 2.43877  Sterimol/B2: 3.17692  Sterimol/B3: 5.39453
  Sterimol/B4: 6.3717  Sterimol/L: 15.124 
 
 Surface and Volume Properties
  Accessible surface: 518.564  Positive charged surface: 264.583  Negative charged surface: 253.981  Volume: 275.25
  Hydrophobic surface: 336.085  Hydrophilic surface: 182.479
 
 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.