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CHEMDIV-ZINC00241768

 MMsINC code: MMs00845382
Type: Neutral
Formula: C14H9NO3S
SMILES:   S=C1Oc2c(N1C(Oc1ccccc1)=O)cccc2
InChI:   InChI=1/C14H9NO3S/c16-13(17-10-6-2-1-3-7-10)15-11-8-4-5-9-12(11)18-14(15)19/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.296 g/mol  logS: -5.50611  SlogP: 3.3693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568198  Sterimol/B1: 3.35995  Sterimol/B2: 3.43414  Sterimol/B3: 3.51602
  Sterimol/B4: 6.3386  Sterimol/L: 14.8303 
 
 Surface and Volume Properties
  Accessible surface: 470.347  Positive charged surface: 224.065  Negative charged surface: 246.282  Volume: 236.375
  Hydrophobic surface: 358.133  Hydrophilic surface: 112.214
 
 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.