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MMsINC code: MMs02056874

Type: Neutral
Formula: C₂₀H₁₉NO₆S

SMILES:

S(=O)(=O)(N1CCC2(Oc3c(cccc3)C(=O)C2)CC1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C20H19NO6S/c22-17-13-20(27-18-4-2-1-3-16(17)18)9-11-21(12-10-20)28(25,26)15-7-5-14(6-8-15)19(23)24/h1-8H,9-13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2302 kcal/mol

Physical Properties
Molecular Weight: 401.439 g/mol	logS: -4.00061	SlogP: 2.5735	Reactive groups: 0

Topological Properties
Globularity: 0.117026	Sterimol/B1: 3.2269	Sterimol/B2: 4.05475	Sterimol/B3: 5.12866
Sterimol/B4: 6.3319	Sterimol/L: 16.7255

Surface and Volume Properties
Accessible surface: 594.668	Positive charged surface: 327.528	Negative charged surface: 267.14	Volume: 348.5
Hydrophobic surface: 400.828	Hydrophilic surface: 193.84

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02056875
IFLAB-ZINC04505680