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ENAMINE-ZINC05258947

 MMsINC code: MMs01603072
Type: Neutral
Formula: C15H11NO5S
SMILES:   S(C1C(=O)C2C(OC1=O)C=CC=C2)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H11NO5S/c17-13-11-3-1-2-4-12(11)21-15(18)14(13)22-10-7-5-9(6-8-10)16(19)20/h1-8,11-12,14H/t11-,12+,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.321 g/mol  logS: -5.00183  SlogP: 2.2922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471032  Sterimol/B1: 3.08573  Sterimol/B2: 3.39984  Sterimol/B3: 4.08518
  Sterimol/B4: 5.01314  Sterimol/L: 16.3186 
 
 Surface and Volume Properties
  Accessible surface: 493.381  Positive charged surface: 214.783  Negative charged surface: 278.597  Volume: 264.625
  Hydrophobic surface: 285.318  Hydrophilic surface: 208.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.