MMsINC Database Search


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MMsINC code: MMs03161018

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C)c1ccc(cc1)C(O)=O)C

InChI:

InChI=1/C16H17NO4S/c1-12-3-5-13(6-4-12)11-17(22(2,20)21)15-9-7-14(8-10-15)16(18)19/h3-10H,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1902 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.50966	SlogP: 2.92582	Reactive groups: 0

Topological Properties
Globularity: 0.18283	Sterimol/B1: 2.34383	Sterimol/B2: 3.55484	Sterimol/B3: 4.41002
Sterimol/B4: 8.23375	Sterimol/L: 13.9093

Surface and Volume Properties
Accessible surface: 525.414	Positive charged surface: 286.202	Negative charged surface: 239.211	Volume: 292.5
Hydrophobic surface: 357.444	Hydrophilic surface: 167.97

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

MMs03161019
PUBCHEM-ZINC04703676