MMsINC Database Search


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MMsINC code: MMs02620295

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

S(C(C(OC(=O)C)C)C(=O)Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C18H19NO3S/c1-13(22-14(2)20)17(23-16-11-7-4-8-12-16)18(21)19-15-9-5-3-6-10-15/h3-13,17H,1-2H3,(H,19,21)/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3761 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -5.14545	SlogP: 3.7376	Reactive groups: 0

Topological Properties
Globularity: 0.229091	Sterimol/B1: 2.41331	Sterimol/B2: 2.424	Sterimol/B3: 5.56019
Sterimol/B4: 9.22299	Sterimol/L: 13.1979

Surface and Volume Properties
Accessible surface: 574.092	Positive charged surface: 321.765	Negative charged surface: 252.326	Volume: 318.75
Hydrophobic surface: 483.642	Hydrophilic surface: 90.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.