MMsINC Database Search


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MMsINC code: MMs00277659

Type: Neutral
Formula: C₂₃H₂₂N₂O₃S

SMILES:

s1cccc1C(=O)N1CCN(CC1)C(=O)COc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H22N2O3S/c26-22(24-12-14-25(15-13-24)23(27)21-7-4-16-29-21)17-28-20-10-8-19(9-11-20)18-5-2-1-3-6-18/h1-11,16H,12-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.81 kcal/mol

Physical Properties
Molecular Weight: 406.506 g/mol	logS: -5.71821	SlogP: 3.7785	Reactive groups: 0

Topological Properties
Globularity: 0.0131185	Sterimol/B1: 3.12301	Sterimol/B2: 3.28733	Sterimol/B3: 4.39208
Sterimol/B4: 7.14145	Sterimol/L: 20.2847

Surface and Volume Properties
Accessible surface: 684.179	Positive charged surface: 371.169	Negative charged surface: 301.755	Volume: 384
Hydrophobic surface: 607.274	Hydrophilic surface: 76.905

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.