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ASINEX-ZINC03071885

 MMsINC code: MMs00285388
Type: Neutral
Formula: C20H17NO4S2
SMILES:   S1\C(=C/c2cc(OC)ccc2)\C(=O)N(C(Cc2ccccc2)C(O)=O)C1=S
InChI:   InChI=1/C20H17NO4S2/c1-25-15-9-5-8-14(10-15)12-17-18(22)21(20(26)27-17)16(19(23)24)11-13-6-3-2-4-7-13/h2-10,12,16H,11H2,1H3,(H,23,24)/b17-12-/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -6.11354  SlogP: 3.59227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856737  Sterimol/B1: 2.98033  Sterimol/B2: 4.49547  Sterimol/B3: 5.12996
  Sterimol/B4: 7.07318  Sterimol/L: 15.588 
 
 Surface and Volume Properties
  Accessible surface: 624.189  Positive charged surface: 330.101  Negative charged surface: 294.089  Volume: 354.125
  Hydrophobic surface: 431.942  Hydrophilic surface: 192.247
 
 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


MMs00285389
ASINEX-ZINC03071885