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IBS-ZINC05487151

 MMsINC code: MMs01953105
Type: Ionized
Formula: C19H16NO4S2-
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)/p-1/b16-10+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -7.64389  SlogP: 2.98472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582387  Sterimol/B1: 2.17653  Sterimol/B2: 2.86991  Sterimol/B3: 5.61598
  Sterimol/B4: 8.68832  Sterimol/L: 16.1131 
 
 Surface and Volume Properties
  Accessible surface: 605.967  Positive charged surface: 273.259  Negative charged surface: 332.709  Volume: 346.75
  Hydrophobic surface: 398.504  Hydrophilic surface: 207.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01953104
IBS-ZINC05487151