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ENAMINE-ZINC03193759

 MMsINC code: MMs01302171
Type: Neutral
Formula: C18H17N3O6S
SMILES:   S(=O)(=O)(NC(C(O)c1ccc([N+](=O)[O-])cc1)CO)c1c2ncccc2ccc1
InChI:   InChI=1/C18H17N3O6S/c22-11-15(18(23)13-6-8-14(9-7-13)21(24)25)20-28(26,27)16-5-1-3-12-4-2-10-19-17(12)16/h1-10,15,18,20,22-23H,11H2/t15-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=96.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.415 g/mol  logS: -3.96445  SlogP: 1.6113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32969  Sterimol/B1: 3.68376  Sterimol/B2: 5.61513  Sterimol/B3: 5.82863
  Sterimol/B4: 6.06  Sterimol/L: 13.0962 
 
 Surface and Volume Properties
  Accessible surface: 553.054  Positive charged surface: 299.938  Negative charged surface: 250.071  Volume: 339.5
  Hydrophobic surface: 339.362  Hydrophilic surface: 213.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.