MMsINC Database Search


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MMsINC code: MMs02557618

Type: Neutral
Formula: C₁₉H₂₃NO₄S

SMILES:

S(=O)(=O)(NC(CC(O)=O)c1ccccc1)c1cc(ccc1CC)CC

InChI:

InChI=1/C19H23NO4S/c1-3-14-10-11-15(4-2)18(12-14)25(23,24)20-17(13-19(21)22)16-8-6-5-7-9-16/h5-12,17,20H,3-4,13H2,1-2H3,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1208 kcal/mol

Physical Properties
Molecular Weight: 361.462 g/mol	logS: -4.53335	SlogP: 3.40114	Reactive groups: 0

Topological Properties
Globularity: 0.141428	Sterimol/B1: 2.49333	Sterimol/B2: 2.57249	Sterimol/B3: 5.41232
Sterimol/B4: 9.35258	Sterimol/L: 14.8104

Surface and Volume Properties
Accessible surface: 578.554	Positive charged surface: 338.594	Negative charged surface: 239.96	Volume: 340
Hydrophobic surface: 432.691	Hydrophilic surface: 145.863

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

MMs02557619
OTAVA-ZINC00950303