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PUBCHEM-ZINC02187199

 MMsINC code: MMs02883246
Type: Neutral
Formula: C15H17N3O5S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1OCCC)c1ccc(N)cc1
InChI:   InChI=1/C15H17N3O5S/c1-2-9-23-15-8-5-12(18(19)20)10-14(15)17-24(21,22)13-6-3-11(16)4-7-13/h3-8,10,17H,2,9,16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.383 g/mol  logS: -4.13719  SlogP: 2.7666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229424  Sterimol/B1: 3.52294  Sterimol/B2: 3.60129  Sterimol/B3: 6.01586
  Sterimol/B4: 8.46152  Sterimol/L: 13.4119 
 
 Surface and Volume Properties
  Accessible surface: 573.167  Positive charged surface: 309.395  Negative charged surface: 263.772  Volume: 299.5
  Hydrophobic surface: 330.608  Hydrophilic surface: 242.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.