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ENAMINE-ZINC03214894

 MMsINC code: MMs01309193
Type: Neutral
Formula: C16H21N3O5S
SMILES:   S(=O)(=O)(N1CCCCC1C(=O)N1CCCC1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C16H21N3O5S/c20-16(17-10-5-6-11-17)14-8-3-4-12-18(14)25(23,24)15-9-2-1-7-13(15)19(21)22/h1-2,7,9,14H,3-6,8,10-12H2/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.426 g/mol  logS: -3.46178  SlogP: 1.7604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217625  Sterimol/B1: 2.37067  Sterimol/B2: 4.12695  Sterimol/B3: 6.16409
  Sterimol/B4: 7.69072  Sterimol/L: 12.9123 
 
 Surface and Volume Properties
  Accessible surface: 542.342  Positive charged surface: 343.653  Negative charged surface: 198.689  Volume: 315.375
  Hydrophobic surface: 435.896  Hydrophilic surface: 106.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.