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MMsINC code: MMs01249984

Type: Neutral
Formula: C₂₀H₁₇NO₅S

SMILES:

S1\C(=C/c2ccc(OCc3ccccc3)cc2)\C(=O)N(CCC(O)=O)C1=O

InChI:

InChI=1/C20H17NO5S/c22-18(23)10-11-21-19(24)17(27-20(21)25)12-14-6-8-16(9-7-14)26-13-15-4-2-1-3-5-15/h1-9,12H,10-11,13H2,(H,22,23)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1935 kcal/mol

Physical Properties
Molecular Weight: 383.424 g/mol	logS: -4.68071	SlogP: 4.043	Reactive groups: 0

Topological Properties
Globularity: 0.0276113	Sterimol/B1: 3.40244	Sterimol/B2: 3.71897	Sterimol/B3: 3.74991
Sterimol/B4: 5.56739	Sterimol/L: 22.4545

Surface and Volume Properties
Accessible surface: 647.774	Positive charged surface: 341.397	Negative charged surface: 306.377	Volume: 344.5
Hydrophobic surface: 435.842	Hydrophilic surface: 211.932

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01249985
ENAMINE-ZINC02330820