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ASINEX-ZINC04976942

MMsINC code: MMs00420550

Type: Ionized
Formula: C14H22N3O4S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C)c1cc([N+](=O)[O-])ccc1C(C)C
InChI:   InChI=1/C14H21N3O4S/c1-11(2)13-5-4-12(17(18)19)10-14(13)22(20,21)16-8-6-15(3)7-9-16/h4-5,10-11H,6-9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.5819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.413 g/mol  logS: -3.30192  SlogP: 0.2372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149495  Sterimol/B1: 2.65024  Sterimol/B2: 3.62176  Sterimol/B3: 4.37585
  Sterimol/B4: 8.89782  Sterimol/L: 13.0148 
 
 Surface and Volume Properties
  Accessible surface: 537.257  Positive charged surface: 341.986  Negative charged surface: 195.271  Volume: 300.75
  Hydrophobic surface: 321.444  Hydrophilic surface: 215.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs00420549
ASINEX-ZINC04976942