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PUBCHEM-ZINC01011568

 MMsINC code: MMs02756435
Type: Neutral
Formula: C13H11NO5S
SMILES:   S1\C(=C/c2cc3OCOc3cc2OCC)\C(=O)NC1=O
InChI:   InChI=1/C13H11NO5S/c1-2-17-8-5-10-9(18-6-19-10)3-7(8)4-11-12(15)14-13(16)20-11/h3-5H,2,6H2,1H3,(H,14,15,16)/b11-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.299 g/mol  logS: -3.42335  SlogP: 2.1379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298535  Sterimol/B1: 1.969  Sterimol/B2: 2.70388  Sterimol/B3: 2.84907
  Sterimol/B4: 9.99129  Sterimol/L: 13.4217 
 
 Surface and Volume Properties
  Accessible surface: 489.423  Positive charged surface: 294.658  Negative charged surface: 194.765  Volume: 244.375
  Hydrophobic surface: 242.625  Hydrophilic surface: 246.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.