MMsINC Database Search


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MMsINC code: MMs01235141

Type: Neutral
Formula: C₂₀H₁₇NO₄S

SMILES:

s1cccc1C(=O)N(Cc1ccc(OC)cc1)c1ccccc1C(O)=O

InChI:

InChI=1/C20H17NO4S/c1-25-15-10-8-14(9-11-15)13-21(19(22)18-7-4-12-26-18)17-6-3-2-5-16(17)20(23)24/h2-12H,13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.445 kcal/mol

Physical Properties
Molecular Weight: 367.425 g/mol	logS: -4.84323	SlogP: 4.5683	Reactive groups: 0

Topological Properties
Globularity: 0.180181	Sterimol/B1: 3.00071	Sterimol/B2: 5.26557	Sterimol/B3: 5.37087
Sterimol/B4: 5.43506	Sterimol/L: 15.0042

Surface and Volume Properties
Accessible surface: 559.947	Positive charged surface: 350.261	Negative charged surface: 209.686	Volume: 330.875
Hydrophobic surface: 473.198	Hydrophilic surface: 86.749

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.