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PUBCHEM-ZINC03772578

 MMsINC code: MMs03075613
Type: Neutral
Formula: C16H13NO4S
SMILES:   S(=O)(=O)(N1c2c(cc(cc2)C)C(=O)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C16H13NO4S/c1-10-3-6-12(7-4-10)22(20,21)17-14-8-5-11(2)9-13(14)15(18)16(17)19/h3-9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.349 g/mol  logS: -4.92952  SlogP: 2.22164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111126  Sterimol/B1: 2.63414  Sterimol/B2: 2.64845  Sterimol/B3: 5.59226
  Sterimol/B4: 6.89627  Sterimol/L: 14.8169 
 
 Surface and Volume Properties
  Accessible surface: 510.736  Positive charged surface: 246.095  Negative charged surface: 264.641  Volume: 274.625
  Hydrophobic surface: 371.872  Hydrophilic surface: 138.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.