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CHEMBLOCK-ZINC00032534

MMsINC code: MMs00485717

Type: Neutral
Formula: C14H13NO4S
SMILES:   S1CC(NC1C1=COc2c(cc(cc2)C)C1=O)C(O)=O
InChI:   InChI=1/C14H13NO4S/c1-7-2-3-11-8(4-7)12(16)9(5-19-11)13-15-10(6-20-13)14(17)18/h2-5,10,13,15H,6H2,1H3,(H,17,18)/t10-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.327 g/mol  logS: -3.74953  SlogP: 1.56972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0296064  Sterimol/B1: 2.9047  Sterimol/B2: 3.12687  Sterimol/B3: 3.2063
  Sterimol/B4: 5.50232  Sterimol/L: 16.3482 
 
 Surface and Volume Properties
  Accessible surface: 485.081  Positive charged surface: 274.174  Negative charged surface: 210.907  Volume: 255.125
  Hydrophobic surface: 320.796  Hydrophilic surface: 164.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00485718
CHEMBLOCK-ZINC00032534