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ENAMINE-ZINC01465603

 MMsINC code: MMs01241108
Type: Tautomer
Formula: C16H15NO3S2
SMILES:   s1c2c(CCCC2)c(C(O)=O)c1NC(=O)\C=C\c1sccc1
InChI:   InChI=1/C16H15NO3S2/c18-13(8-7-10-4-3-9-21-10)17-15-14(16(19)20)11-5-1-2-6-12(11)22-15/h3-4,7-9H,1-2,5-6H2,(H,17,18)(H,19,20)/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.432 g/mol  logS: -4.69058  SlogP: 4.03844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144164  Sterimol/B1: 2.95263  Sterimol/B2: 2.99446  Sterimol/B3: 3.80635
  Sterimol/B4: 5.92576  Sterimol/L: 17.9985 
 
 Surface and Volume Properties
  Accessible surface: 560.598  Positive charged surface: 299.163  Negative charged surface: 261.434  Volume: 293.5
  Hydrophobic surface: 435.706  Hydrophilic surface: 124.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01241107
ENAMINE-ZINC01465603