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IBS-ZINC02396917

 MMsINC code: MMs01850560
Type: Neutral
Formula: C20H17NO7S
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2C)C(O)=O)\C(=O)N(C(C(OC)=O)C)C1=O
InChI:   InChI=1/C20H17NO7S/c1-10-8-12(18(23)24)4-6-14(10)15-7-5-13(28-15)9-16-17(22)21(20(26)29-16)11(2)19(25)27-3/h4-9,11H,1-3H3,(H,23,24)/b16-9+/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.422 g/mol  logS: -6.31012  SlogP: 3.55102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125205  Sterimol/B1: 2.23035  Sterimol/B2: 6.0329  Sterimol/B3: 6.07174
  Sterimol/B4: 6.32549  Sterimol/L: 15.156 
 
 Surface and Volume Properties
  Accessible surface: 644.633  Positive charged surface: 373.329  Negative charged surface: 271.304  Volume: 358
  Hydrophobic surface: 414.094  Hydrophilic surface: 230.539
 
 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


MMs01850561
IBS-ZINC02396917