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MMsINC code: MMs03158981

Type: Neutral
Formula: C₂₀H₁₇NO₅S

SMILES:

S1\C(=C\c2ccccc2OCc2ccc(cc2)C)\C(=O)N(CC(O)=O)C1=O

InChI:

InChI=1/C20H17NO5S/c1-13-6-8-14(9-7-13)12-26-16-5-3-2-4-15(16)10-17-19(24)21(11-18(22)23)20(25)27-17/h2-10H,11-12H2,1H3,(H,22,23)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1107 kcal/mol

Physical Properties
Molecular Weight: 383.424 g/mol	logS: -5.27271	SlogP: 3.96132	Reactive groups: 0

Topological Properties
Globularity: 0.0531242	Sterimol/B1: 3.49617	Sterimol/B2: 3.62593	Sterimol/B3: 3.90176
Sterimol/B4: 8.35076	Sterimol/L: 18.8286

Surface and Volume Properties
Accessible surface: 643.769	Positive charged surface: 347.775	Negative charged surface: 295.994	Volume: 345.125
Hydrophobic surface: 433.595	Hydrophilic surface: 210.174

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

MMs03158982
PUBCHEM-ZINC04698782