MMsINC Database Search


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MMsINC code: MMs03077940

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1C)C)c1cc(C(O)=O)c(cc1)C

InChI:

InChI=1/C16H17NO4S/c1-10-4-7-15(12(3)8-10)17-22(20,21)13-6-5-11(2)14(9-13)16(18)19/h4-9,17H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3985 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -4.12443	SlogP: 3.11086	Reactive groups: 0

Topological Properties
Globularity: 0.235182	Sterimol/B1: 2.56484	Sterimol/B2: 3.16209	Sterimol/B3: 5.42658
Sterimol/B4: 7.94744	Sterimol/L: 12.9087

Surface and Volume Properties
Accessible surface: 520.399	Positive charged surface: 292.844	Negative charged surface: 227.555	Volume: 287.875
Hydrophobic surface: 366.8	Hydrophilic surface: 153.599

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03077941
PUBCHEM-ZINC03855818