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NCID-ZINC01757697

 MMsINC code: MMs02365522
Type: Neutral
Formula: C15H16N2O3S
SMILES:   s1c(ccc1[N+](=O)[O-])C(=O)NCCCCc1ccccc1
InChI:   InChI=1/C15H16N2O3S/c18-15(13-9-10-14(21-13)17(19)20)16-11-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,9-10H,4-5,8,11H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.37 g/mol  logS: -4.98553  SlogP: 3.40897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347464  Sterimol/B1: 3.61716  Sterimol/B2: 3.61852  Sterimol/B3: 3.70757
  Sterimol/B4: 5.00037  Sterimol/L: 19.8838 
 
 Surface and Volume Properties
  Accessible surface: 567.878  Positive charged surface: 282.075  Negative charged surface: 285.803  Volume: 280.875
  Hydrophobic surface: 433.369  Hydrophilic surface: 134.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.