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ENAMINE-ZINC03290410

 MMsINC code: MMs01352953
Type: Neutral
Formula: C16H14N2O4S
SMILES:   S1(=O)(=O)N=C(NC(Cc2ccccc2)C(O)=O)c2c1cccc2
InChI:   InChI=1/C16H14N2O4S/c19-16(20)13(10-11-6-2-1-3-7-11)17-15-12-8-4-5-9-14(12)23(21,22)18-15/h1-9,13H,10H2,(H,17,18)(H,19,20)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.364 g/mol  logS: -3.85244  SlogP: 1.42097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196647  Sterimol/B1: 2.46547  Sterimol/B2: 4.29216  Sterimol/B3: 4.43909
  Sterimol/B4: 9.01668  Sterimol/L: 12.9881 
 
 Surface and Volume Properties
  Accessible surface: 536.076  Positive charged surface: 256.086  Negative charged surface: 279.99  Volume: 285.625
  Hydrophobic surface: 355.054  Hydrophilic surface: 181.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01352954
ENAMINE-ZINC03290410