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OTAVA-ZINC05372376

MMsINC code: MMs02593316

Type: Neutral
Formula: C14H16N2O3S
SMILES:   S\1\C(=C\c2cc(O)c(O)cc2)\C(=O)N(CC)/C/1=N/CC
InChI:   InChI=1/C14H16N2O3S/c1-3-15-14-16(4-2)13(19)12(20-14)8-9-5-6-10(17)11(18)7-9/h5-8,17-18H,3-4H2,1-2H3/b12-8-,15-14-

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.4037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.359 g/mol  logS: -3.00996  SlogP: 2.4099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054544  Sterimol/B1: 2.52093  Sterimol/B2: 3.11108  Sterimol/B3: 3.57603
  Sterimol/B4: 8.2382  Sterimol/L: 14.2904 
 
 Surface and Volume Properties
  Accessible surface: 528.098  Positive charged surface: 342.486  Negative charged surface: 185.611  Volume: 269.5
  Hydrophobic surface: 325.388  Hydrophilic surface: 202.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.