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NCID-ZINC01609274

 MMsINC code: MMs02260504
Type: Neutral
Formula: C19H21N3O5S
SMILES:   S(NC(C(=O)NC(Cc1ccccc1)C(OC)=O)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C19H21N3O5S/c1-13(21-28-17-11-7-6-10-16(17)22(25)26)18(23)20-15(19(24)27-2)12-14-8-4-3-5-9-14/h3-11,13,15,21H,12H2,1-2H3,(H,20,23)/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.459 g/mol  logS: -5.63112  SlogP: 2.48047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074462  Sterimol/B1: 2.3833  Sterimol/B2: 4.15619  Sterimol/B3: 5.51718
  Sterimol/B4: 8.78595  Sterimol/L: 16.11 
 
 Surface and Volume Properties
  Accessible surface: 672.156  Positive charged surface: 376.567  Negative charged surface: 295.589  Volume: 366.25
  Hydrophobic surface: 520.383  Hydrophilic surface: 151.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.