MMsINC Database Search


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MMsINC code: MMs00538954

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(N(CC(CC(O)=O)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C17H19NO4S/c1-18(23(21,22)16-10-6-3-7-11-16)13-15(12-17(19)20)14-8-4-2-5-9-14/h2-11,15H,12-13H2,1H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9873 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -2.88013	SlogP: 2.5656	Reactive groups: 0

Topological Properties
Globularity: 0.150258	Sterimol/B1: 2.16389	Sterimol/B2: 2.45637	Sterimol/B3: 6.45213
Sterimol/B4: 6.6678	Sterimol/L: 14.8667

Surface and Volume Properties
Accessible surface: 551.6	Positive charged surface: 320.988	Negative charged surface: 230.611	Volume: 304.5
Hydrophobic surface: 427.349	Hydrophilic surface: 124.251

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00538955
CHEMBLOCK-ZINC03626858