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IBS-ZINC01870783

 MMsINC code: MMs01779305
Type: Neutral
Formula: C19H17N3O4S
SMILES:   S1\C(=C\c2oc(cc2)-c2ccccc2[N+](=O)[O-])\C(=O)N=C1N1CCCCC1
InChI:   InChI=1/C19H17N3O4S/c23-18-17(27-19(20-18)21-10-4-1-5-11-21)12-13-8-9-16(26-13)14-6-2-3-7-15(14)22(24)25/h2-3,6-9,12H,1,4-5,10-11H2/b17-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.428 g/mol  logS: -6.77057  SlogP: 4.311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044871  Sterimol/B1: 2.42343  Sterimol/B2: 3.47803  Sterimol/B3: 5.37551
  Sterimol/B4: 7.12776  Sterimol/L: 16.9963 
 
 Surface and Volume Properties
  Accessible surface: 608.962  Positive charged surface: 352.277  Negative charged surface: 256.685  Volume: 340.75
  Hydrophobic surface: 459.3  Hydrophilic surface: 149.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.