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ENAMINE-ZINC03171358

 MMsINC code: MMs01294317
Type: Ionized
Formula: C17H20N3O4S+
SMILES:   s1cccc1C([NH+]1CCOCC1)CNC(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H19N3O4S/c21-17(13-3-1-4-14(11-13)20(22)23)18-12-15(16-5-2-10-25-16)19-6-8-24-9-7-19/h1-5,10-11,15H,6-9,12H2,(H,18,21)/p+1/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.43 g/mol  logS: -4.06079  SlogP: 1.138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134712  Sterimol/B1: 2.52644  Sterimol/B2: 3.12631  Sterimol/B3: 5.98257
  Sterimol/B4: 6.32991  Sterimol/L: 17.1644 
 
 Surface and Volume Properties
  Accessible surface: 587.504  Positive charged surface: 330.459  Negative charged surface: 257.045  Volume: 332.125
  Hydrophobic surface: 447.623  Hydrophilic surface: 139.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01294316
ENAMINE-ZINC03171358