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IBS-ZINC05487151

 MMsINC code: MMs01953104
Type: Neutral
Formula: C19H17NO4S2
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(cc2)C)\C(=O)N(C(CC)C(O)=O)C1=S
InChI:   InChI=1/C19H17NO4S2/c1-3-14(18(22)23)20-17(21)16(26-19(20)25)10-13-8-9-15(24-13)12-6-4-11(2)5-7-12/h4-10,14H,3H2,1-2H3,(H,22,23)/b16-10+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.48 g/mol  logS: -7.38344  SlogP: 4.31942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078469  Sterimol/B1: 2.35473  Sterimol/B2: 3.47106  Sterimol/B3: 6.09962
  Sterimol/B4: 8.12173  Sterimol/L: 15.9882 
 
 Surface and Volume Properties
  Accessible surface: 604.115  Positive charged surface: 297.378  Negative charged surface: 306.736  Volume: 343.25
  Hydrophobic surface: 398.912  Hydrophilic surface: 205.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01953105
IBS-ZINC05487151