MMsINC Database Search


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MMsINC code: MMs01219257

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

S1CC(=O)N(CC(O)c2ccccc2)C1c1ccccc1OC

InChI:

InChI=1/C18H19NO3S/c1-22-16-10-6-5-9-14(16)18-19(17(21)12-23-18)11-15(20)13-7-3-2-4-8-13/h2-10,15,18,20H,11-12H2,1H3/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5049 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -4.06221	SlogP: 3.1938	Reactive groups: 0

Topological Properties
Globularity: 0.223209	Sterimol/B1: 2.55834	Sterimol/B2: 3.0429	Sterimol/B3: 7.0789
Sterimol/B4: 8.38171	Sterimol/L: 13.3284

Surface and Volume Properties
Accessible surface: 554.686	Positive charged surface: 336.744	Negative charged surface: 217.942	Volume: 311.5
Hydrophobic surface: 451.829	Hydrophilic surface: 102.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.