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IFLAB-ZINC00189303

 MMsINC code: MMs01976905
Type: Neutral
Formula: C15H16N2O4S
SMILES:   s1c2c(cc1C(=O)N1CC(OC(C1)C)C)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C15H16N2O4S/c1-9-7-16(8-10(2)21-9)15(18)14-6-11-5-12(17(19)20)3-4-13(11)22-14/h3-6,9-10H,7-8H2,1-2H3/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.369 g/mol  logS: -4.8145  SlogP: 3.0589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445894  Sterimol/B1: 2.96913  Sterimol/B2: 3.34944  Sterimol/B3: 3.52575
  Sterimol/B4: 5.84803  Sterimol/L: 16.956 
 
 Surface and Volume Properties
  Accessible surface: 532.95  Positive charged surface: 284.832  Negative charged surface: 243.022  Volume: 281.75
  Hydrophobic surface: 365.596  Hydrophilic surface: 167.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.