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ENAMINE-ZINC05687541

MMsINC code: MMs01632728

Type: Ionized
Formula: C16H16N3O4S-
SMILES:   S(=O)([O-])(=[NH])c1cc([N+](=O)[O-])c(NC2CCCc3c2cccc3)cc1
InChI:   InChI=1/C16H16N3O4S/c17-24(22,23)12-8-9-15(16(10-12)19(20)21)18-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-10,14,18H,3,5,7H2,(H-,17,22,23)/q-1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.7171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.387 g/mol  logS: -4.89133  SlogP: 3.15137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770396  Sterimol/B1: 2.9401  Sterimol/B2: 3.02457  Sterimol/B3: 4.76501
  Sterimol/B4: 6.95617  Sterimol/L: 15.5636 
 
 Surface and Volume Properties
  Accessible surface: 553.435  Positive charged surface: 257.021  Negative charged surface: 296.414  Volume: 298.5
  Hydrophobic surface: 375.681  Hydrophilic surface: 177.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 3  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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MMs01632727
ENAMINE-ZINC05687541