MMsINC Database Search


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MMsINC code: MMs00844385

Type: Neutral
Formula: C₁₈H₂₁NO₄S

SMILES:

S(=O)(=O)(CCC(=O)NCc1ccc(cc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C18H21NO4S/c1-14-3-5-15(6-4-14)13-19-18(20)11-12-24(21,22)17-9-7-16(23-2)8-10-17/h3-10H,11-13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7936 kcal/mol

Physical Properties
Molecular Weight: 347.435 g/mol	logS: -3.87226	SlogP: 2.75022	Reactive groups: 0

Topological Properties
Globularity: 0.0318453	Sterimol/B1: 3.77444	Sterimol/B2: 3.79401	Sterimol/B3: 4.08217
Sterimol/B4: 4.2205	Sterimol/L: 21.8491

Surface and Volume Properties
Accessible surface: 638.944	Positive charged surface: 389.483	Negative charged surface: 249.461	Volume: 325.875
Hydrophobic surface: 518.873	Hydrophilic surface: 120.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.