MMsINC Database Search


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MMsINC code: MMs03024797

Type: Neutral
Formula: C₁₉H₂₃NO₄S

SMILES:

S(=O)(=O)(NCC(CC(O)=O)c1ccccc1)c1ccc(C)c(C)c1C

InChI:

InChI=1/C19H23NO4S/c1-13-9-10-18(15(3)14(13)2)25(23,24)20-12-17(11-19(21)22)16-7-5-4-6-8-16/h4-10,17,20H,11-12H2,1-3H3,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.551 kcal/mol

Physical Properties
Molecular Weight: 361.462 g/mol	logS: -3.91286	SlogP: 3.14866	Reactive groups: 0

Topological Properties
Globularity: 0.151194	Sterimol/B1: 3.69144	Sterimol/B2: 4.17413	Sterimol/B3: 4.3197
Sterimol/B4: 7.13085	Sterimol/L: 15.0384

Surface and Volume Properties
Accessible surface: 606.43	Positive charged surface: 341.454	Negative charged surface: 264.976	Volume: 338.5
Hydrophobic surface: 455.469	Hydrophilic surface: 150.961

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

MMs03024798
PUBCHEM-ZINC03622799