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ENAMINE-ZINC05446581

 MMsINC code: MMs01614651
Type: Neutral
Formula: C16H19N3O5S2
SMILES:   s1c(ccc1[N+](=O)[O-])C(=O)Nc1cc(S(=O)(=O)N(CC)CC)c(cc1)C
InChI:   InChI=1/C16H19N3O5S2/c1-4-18(5-2)26(23,24)14-10-12(7-6-11(14)3)17-16(20)13-8-9-15(25-13)19(21)22/h6-10H,4-5H2,1-3H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.476 g/mol  logS: -4.99148  SlogP: 3.24752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937525  Sterimol/B1: 2.55033  Sterimol/B2: 3.7049  Sterimol/B3: 5.76533
  Sterimol/B4: 7.36258  Sterimol/L: 16.1362 
 
 Surface and Volume Properties
  Accessible surface: 613.908  Positive charged surface: 298.143  Negative charged surface: 315.765  Volume: 340.25
  Hydrophobic surface: 402.978  Hydrophilic surface: 210.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.