MMsINC Database Search


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MMsINC code: MMs02710188

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1C)C)c1cc(ccc1C)C(O)=O

InChI:

InChI=1/C16H17NO4S/c1-10-4-7-14(12(3)8-10)17-22(20,21)15-9-13(16(18)19)6-5-11(15)2/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)=55.5818 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.81098	SlogP: 3.11086	Reactive groups: 0

Topological Properties
Globularity: 0.24423	Sterimol/B1: 2.8704	Sterimol/B2: 3.01104	Sterimol/B3: 5.53794
Sterimol/B4: 7.48363	Sterimol/L: 12.297

Surface and Volume Properties
Accessible surface: 518.574	Positive charged surface: 277.549	Negative charged surface: 241.024	Volume: 286.25
Hydrophobic surface: 353.683	Hydrophilic surface: 164.891

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

MMs02710189
PUBCHEM-ZINC00582897