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ENAMINE-ZINC06784883

 MMsINC code: MMs01695974
Type: Neutral
Formula: C13H13N3O5S2
SMILES:   s1c(ccc1[N+](=O)[O-])C(=O)NC(C)c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C13H13N3O5S2/c1-8(9-2-4-10(5-3-9)23(14,20)21)15-13(17)11-6-7-12(22-11)16(18)19/h2-8H,1H3,(H,15,17)(H2,14,20,21)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.395 g/mol  logS: -4.76089  SlogP: 1.8902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629005  Sterimol/B1: 2.17527  Sterimol/B2: 2.42067  Sterimol/B3: 4.21484
  Sterimol/B4: 8.30405  Sterimol/L: 16.7847 
 
 Surface and Volume Properties
  Accessible surface: 559.893  Positive charged surface: 232.029  Negative charged surface: 327.863  Volume: 283.625
  Hydrophobic surface: 288.533  Hydrophilic surface: 271.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01695975
ENAMINE-ZINC06784883