MMsINC Database Search


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MMsINC code: MMs01382947

Type: Neutral
Formula: C₂₁H₁₉NO₃S

SMILES:

s1cccc1CN(C(=O)COc1ccc(cc1)C(=O)c1ccccc1)C

InChI:

InChI=1/C21H19NO3S/c1-22(14-19-8-5-13-26-19)20(23)15-25-18-11-9-17(10-12-18)21(24)16-6-3-2-4-7-16/h2-13H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.029 kcal/mol

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -5.14922	SlogP: 4.2829	Reactive groups: 0

Topological Properties
Globularity: 0.0457476	Sterimol/B1: 2.04373	Sterimol/B2: 2.65582	Sterimol/B3: 5.04047
Sterimol/B4: 6.09639	Sterimol/L: 20.2386

Surface and Volume Properties
Accessible surface: 637.536	Positive charged surface: 352.11	Negative charged surface: 285.426	Volume: 349.25
Hydrophobic surface: 558.707	Hydrophilic surface: 78.829

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.