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ASINEX-ZINC00851258

 MMsINC code: MMs00192616
Type: Neutral
Formula: C18H17N3O5S
SMILES:   s1cccc1C(=O)N\C(=C\c1cc([N+](=O)[O-])ccc1)\C(=O)N1CCOCC1
InChI:   InChI=1/C18H17N3O5S/c22-17(16-5-2-10-27-16)19-15(18(23)20-6-8-26-9-7-20)12-13-3-1-4-14(11-13)21(24)25/h1-5,10-12H,6-9H2,(H,19,22)/b15-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.416 g/mol  logS: -4.82524  SlogP: 2.286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125314  Sterimol/B1: 2.36285  Sterimol/B2: 4.3593  Sterimol/B3: 6.3925
  Sterimol/B4: 6.47503  Sterimol/L: 17.2498 
 
 Surface and Volume Properties
  Accessible surface: 590.371  Positive charged surface: 306.587  Negative charged surface: 283.784  Volume: 335.5
  Hydrophobic surface: 450.541  Hydrophilic surface: 139.83
 
 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.