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NCID-ZINC01860711

 MMsINC code: MMs02373586
Type: Neutral
Formula: C14H12N2O4S
SMILES:   S1(=O)(=O)N(C(=O)c2cc(cnc12)C)c1ccc(OC)cc1
InChI:   InChI=1/C14H12N2O4S/c1-9-7-12-13(15-8-9)21(18,19)16(14(12)17)10-3-5-11(20-2)6-4-10/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.326 g/mol  logS: -2.9143  SlogP: 1.74772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165871  Sterimol/B1: 2.46009  Sterimol/B2: 3.38556  Sterimol/B3: 3.79423
  Sterimol/B4: 5.06867  Sterimol/L: 17.1248 
 
 Surface and Volume Properties
  Accessible surface: 500.105  Positive charged surface: 289.509  Negative charged surface: 210.596  Volume: 257.75
  Hydrophobic surface: 368.206  Hydrophilic surface: 131.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.