MMsINC Database Search


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MMsINC code: MMs02712759

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1ccc(cc1)CCC(O)=O

InChI:

InChI=1/C17H19NO4S/c1-13(15-5-3-2-4-6-15)18-23(21,22)16-10-7-14(8-11-16)9-12-17(19)20/h2-8,10-11,13,18H,9,12H2,1H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1686 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -3.23076	SlogP: 2.83877	Reactive groups: 0

Topological Properties
Globularity: 0.0560633	Sterimol/B1: 2.35029	Sterimol/B2: 3.14078	Sterimol/B3: 5.52107
Sterimol/B4: 5.53549	Sterimol/L: 19.1667

Surface and Volume Properties
Accessible surface: 573.29	Positive charged surface: 308.875	Negative charged surface: 264.414	Volume: 307.25
Hydrophobic surface: 384.09	Hydrophilic surface: 189.2

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02712760
PUBCHEM-ZINC00611421