MMsINC Database Search


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MMsINC code: MMs02728903

Type: Neutral
Formula: C₂₄H₂₃NO₂S

SMILES:

S1CCN(C(=O)c2ccccc2C)C1c1ccccc1OCc1ccccc1

InChI:

InChI=1/C24H23NO2S/c1-18-9-5-6-12-20(18)23(26)25-15-16-28-24(25)21-13-7-8-14-22(21)27-17-19-10-3-2-4-11-19/h2-14,24H,15-17H2,1H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.371 kcal/mol

Physical Properties
Molecular Weight: 389.519 g/mol	logS: -6.50657	SlogP: 5.82372	Reactive groups: 0

Topological Properties
Globularity: 0.113061	Sterimol/B1: 2.17749	Sterimol/B2: 3.72587	Sterimol/B3: 6.6415
Sterimol/B4: 7.29388	Sterimol/L: 17.7987

Surface and Volume Properties
Accessible surface: 657.357	Positive charged surface: 397.599	Negative charged surface: 259.758	Volume: 383.375
Hydrophobic surface: 618.399	Hydrophilic surface: 38.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.