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NCID-ZINC01619563

 MMsINC code: MMs02268015
Type: Neutral
Formula: C14H12O4S
SMILES:   S\1\C(\c2c(cccc2)/C/1=C\C(OC)=O)=C/C(OC)=O
InChI:   InChI=1/C14H12O4S/c1-17-13(15)7-11-9-5-3-4-6-10(9)12(19-11)8-14(16)18-2/h3-8H,1-2H3/b11-7-,12-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.312 g/mol  logS: -3.83609  SlogP: 2.4612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0098581  Sterimol/B1: 1.97209  Sterimol/B2: 2.37479  Sterimol/B3: 2.37563
  Sterimol/B4: 9.45722  Sterimol/L: 14.7204 
 
 Surface and Volume Properties
  Accessible surface: 499.057  Positive charged surface: 328.253  Negative charged surface: 170.803  Volume: 250.75
  Hydrophobic surface: 402.539  Hydrophilic surface: 96.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.