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ENAMINE-ZINC03178689

 MMsINC code: MMs01296752
Type: Neutral
Formula: C15H14N2O4S
SMILES:   S(=O)(=O)(N\N=C\c1ccc(cc1)C(OC)=O)c1ccccc1
InChI:   InChI=1/C15H14N2O4S/c1-21-15(18)13-9-7-12(8-10-13)11-16-17-22(19,20)14-5-3-2-4-6-14/h2-11,17H,1H3/b16-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.353 g/mol  logS: -3.89437  SlogP: 1.7856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561134  Sterimol/B1: 3.14428  Sterimol/B2: 3.89453  Sterimol/B3: 4.14887
  Sterimol/B4: 6.61087  Sterimol/L: 15.812 
 
 Surface and Volume Properties
  Accessible surface: 565.067  Positive charged surface: 322.628  Negative charged surface: 242.439  Volume: 283.5
  Hydrophobic surface: 414.047  Hydrophilic surface: 151.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.