MMsINC Database Search


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MMsINC code: MMs01997966

Type: Neutral
Formula: C₁₇H₁₉NO₅S

SMILES:

S(=O)(=O)(Nc1cc(O)c(cc1)C(O)=O)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C17H19NO5S/c1-9-7-10(2)12(4)16(11(9)3)24(22,23)18-13-5-6-14(17(20)21)15(19)8-13/h5-8,18-19H,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.771 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -3.92295	SlogP: 3.12488	Reactive groups: 0

Topological Properties
Globularity: 0.295679	Sterimol/B1: 1.99912	Sterimol/B2: 4.36356	Sterimol/B3: 5.05357
Sterimol/B4: 8.03587	Sterimol/L: 13.9762

Surface and Volume Properties
Accessible surface: 537.924	Positive charged surface: 315.714	Negative charged surface: 222.209	Volume: 310.375
Hydrophobic surface: 336.893	Hydrophilic surface: 201.031

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01997967
IFLAB-ZINC02709626