MMsINC Database Search


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MMsINC code: MMs00791285

Type: Neutral
Formula: C₂₀H₁₇NO₅S

SMILES:

S1\C(=C/c2cc(Oc3ccccc3)ccc2)\C(=O)N(CC(OCC)=O)C1=O

InChI:

InChI=1/C20H17NO5S/c1-2-25-18(22)13-21-19(23)17(27-20(21)24)12-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12H,2,13H2,1H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4363 kcal/mol

Physical Properties
Molecular Weight: 383.424 g/mol	logS: -5.50276	SlogP: 4.0783	Reactive groups: 1

Topological Properties
Globularity: 0.105961	Sterimol/B1: 3.13438	Sterimol/B2: 3.72991	Sterimol/B3: 4.87942
Sterimol/B4: 8.98866	Sterimol/L: 14.1201

Surface and Volume Properties
Accessible surface: 652.469	Positive charged surface: 364.364	Negative charged surface: 288.106	Volume: 346.75
Hydrophobic surface: 482.716	Hydrophilic surface: 169.753

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.