MMsINC Database Search


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MMsINC code: MMs00664808

Type: Neutral
Formula: C₂₂H₂₆N₂O₂S

SMILES:

S=C(Nc1ccc(cc1)CC(OC)=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C22H26N2O2S/c1-26-21(25)16-18-7-9-20(10-8-18)23-22(27)24-13-11-19(12-14-24)15-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.616 kcal/mol

Physical Properties
Molecular Weight: 382.528 g/mol	logS: -5.99051	SlogP: 4.05354	Reactive groups: 1

Topological Properties
Globularity: 0.0353123	Sterimol/B1: 2.50238	Sterimol/B2: 3.52799	Sterimol/B3: 4.56788
Sterimol/B4: 6.76238	Sterimol/L: 21.6033

Surface and Volume Properties
Accessible surface: 682.155	Positive charged surface: 460.493	Negative charged surface: 221.661	Volume: 378.25
Hydrophobic surface: 583.888	Hydrophilic surface: 98.267

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.