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NCID-ZINC02041698

MMsINC code: MMs02379095

Type: Neutral
Formula: C15H10O4S
SMILES:   S(c1ccccc1C(O)=O)C1OC(=O)c2c1cccc2
InChI:   InChI=1/C15H10O4S/c16-13(17)11-7-3-4-8-12(11)20-15-10-6-2-1-5-9(10)14(18)19-15/h1-8,15H,(H,16,17)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.0333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.307 g/mol  logS: -4.55488  SlogP: 3.4416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728299  Sterimol/B1: 2.37114  Sterimol/B2: 3.71263  Sterimol/B3: 4.94032
  Sterimol/B4: 5.7347  Sterimol/L: 14.1676 
 
 Surface and Volume Properties
  Accessible surface: 484.147  Positive charged surface: 246.473  Negative charged surface: 237.674  Volume: 247.5
  Hydrophobic surface: 314.961  Hydrophilic surface: 169.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02379096
NCID-ZINC02041698