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IBS-ZINC05429196

 MMsINC code: MMs01947063
Type: Neutral
Formula: C18H15NO4S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C)\C(=O)N(C(C(O)=O)C)C1=S
InChI:   InChI=1/C18H15NO4S2/c1-10-3-5-12(6-4-10)14-8-7-13(23-14)9-15-16(20)19(18(24)25-15)11(2)17(21)22/h3-9,11H,1-2H3,(H,21,22)/b15-9+/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -7.18167  SlogP: 3.92932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433217  Sterimol/B1: 2.47636  Sterimol/B2: 3.67142  Sterimol/B3: 3.83101
  Sterimol/B4: 9.11011  Sterimol/L: 16.1518 
 
 Surface and Volume Properties
  Accessible surface: 590.988  Positive charged surface: 286.473  Negative charged surface: 304.515  Volume: 325.875
  Hydrophobic surface: 378.895  Hydrophilic surface: 212.093
 
 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


MMs01947064
IBS-ZINC05429196