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ENAMINE-ZINC03441939

 MMsINC code: MMs01444703
Type: Neutral
Formula: C12H9NO4S
SMILES:   s1c2cc(ccc2nc1)C(OC1CCOC1=O)=O
InChI:   InChI=1/C12H9NO4S/c14-11(17-9-3-4-16-12(9)15)7-1-2-8-10(5-7)18-6-13-8/h1-2,5-6,9H,3-4H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.273 g/mol  logS: -3.2105  SlogP: 1.7686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362216  Sterimol/B1: 3.00219  Sterimol/B2: 3.39795  Sterimol/B3: 3.52442
  Sterimol/B4: 4.79027  Sterimol/L: 15.4555 
 
 Surface and Volume Properties
  Accessible surface: 454.338  Positive charged surface: 261.229  Negative charged surface: 193.109  Volume: 220.625
  Hydrophobic surface: 303.307  Hydrophilic surface: 151.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.