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NANOSIN-ZINC01083224

 MMsINC code: MMs02193470
Type: Neutral
Formula: C11H7NO4S
SMILES:   S1\C(=C\c2cc3OCOc3cc2)\C(=O)NC1=O
InChI:   InChI=1/C11H7NO4S/c13-10-9(17-11(14)12-10)4-6-1-2-7-8(3-6)16-5-15-7/h1-4H,5H2,(H,12,13,14)/b9-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.246 g/mol  logS: -3.04576  SlogP: 1.7392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382531  Sterimol/B1: 2.097  Sterimol/B2: 3.21646  Sterimol/B3: 3.356
  Sterimol/B4: 4.60091  Sterimol/L: 14.5598 
 
 Surface and Volume Properties
  Accessible surface: 412.282  Positive charged surface: 222.61  Negative charged surface: 189.672  Volume: 201.25
  Hydrophobic surface: 195.016  Hydrophilic surface: 217.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.