MMsINC Database Search


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MMsINC code: MMs02596795

Type: Neutral
Formula: C₂₄H₂₆N₂O₂S

SMILES:

s1cc(-c2ccccc2)c(C(=O)N(CCCC)CC)c1NC(=O)c1ccccc1

InChI:

InChI=1/C24H26N2O2S/c1-3-5-16-26(4-2)24(28)21-20(18-12-8-6-9-13-18)17-29-23(21)25-22(27)19-14-10-7-11-15-19/h6-15,17H,3-5,16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1056 kcal/mol

Physical Properties
Molecular Weight: 406.55 g/mol	logS: -7.15781	SlogP: 5.9296	Reactive groups: 0

Topological Properties
Globularity: 0.0845212	Sterimol/B1: 2.50465	Sterimol/B2: 3.59153	Sterimol/B3: 4.96747
Sterimol/B4: 9.74562	Sterimol/L: 17.3153

Surface and Volume Properties
Accessible surface: 666.763	Positive charged surface: 391.318	Negative charged surface: 275.445	Volume: 404.125
Hydrophobic surface: 586.216	Hydrophilic surface: 80.547

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

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Ions/Tautomers related molecules: no related molecules available.