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ENAMINE-ZINC03413945

 MMsINC code: MMs01427743
Type: Neutral
Formula: C16H15N3O8S2
SMILES:   s1cccc1S(=O)(=O)NCCC(OCC(=O)NC(=O)c1cc([N+](=O)[O-])ccc1)=O
InChI:   InChI=1/C16H15N3O8S2/c20-13(18-16(22)11-3-1-4-12(9-11)19(23)24)10-27-14(21)6-7-17-29(25,26)15-5-2-8-28-15/h1-5,8-9,17H,6-7,10H2,(H,18,20,22)

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Potential Energy
Epot(MMFF94)=71.0613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.441 g/mol  logS: -4.59597  SlogP: 0.8245  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0184639  Sterimol/B1: 3.25304  Sterimol/B2: 3.57168  Sterimol/B3: 4.1849
  Sterimol/B4: 5.96395  Sterimol/L: 22.5317 
 
 Surface and Volume Properties
  Accessible surface: 683.222  Positive charged surface: 299.489  Negative charged surface: 383.732  Volume: 349.375
  Hydrophobic surface: 400.379  Hydrophilic surface: 282.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.