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IBS-ZINC01815656

 MMsINC code: MMs01776705
Type: Neutral
Formula: C21H17NO4S2
SMILES:   S1\C(=C/c2ccc(OCC=C)cc2)\C(=O)N(C(C(O)=O)c2ccccc2)C1=S
InChI:   InChI=1/C21H17NO4S2/c1-2-12-26-16-10-8-14(9-11-16)13-17-19(23)22(21(27)28-17)18(20(24)25)15-6-4-3-5-7-15/h2-11,13,18H,1,12H2,(H,24,25)/b17-13-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.502 g/mol  logS: -6.5483  SlogP: 4.374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555367  Sterimol/B1: 3.67974  Sterimol/B2: 4.14005  Sterimol/B3: 4.85685
  Sterimol/B4: 5.56382  Sterimol/L: 20.556 
 
 Surface and Volume Properties
  Accessible surface: 658.448  Positive charged surface: 314.538  Negative charged surface: 343.91  Volume: 367.75
  Hydrophobic surface: 399.922  Hydrophilic surface: 258.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01776706
IBS-ZINC01815656