MMsINC Database Search


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MMsINC code: MMs00283102

Type: Neutral
Formula: C₂₂H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C22H28N2O4S/c1-17-3-9-21(10-4-17)29(26,27)24-15-12-19(13-16-24)22(25)23-14-11-18-5-7-20(28-2)8-6-18/h3-10,19H,11-16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9523 kcal/mol

Physical Properties
Molecular Weight: 416.542 g/mol	logS: -4.13354	SlogP: 2.76319	Reactive groups: 0

Topological Properties
Globularity: 0.0334513	Sterimol/B1: 2.1824	Sterimol/B2: 3.32971	Sterimol/B3: 4.94853
Sterimol/B4: 5.93536	Sterimol/L: 24.6117

Surface and Volume Properties
Accessible surface: 727.619	Positive charged surface: 477.285	Negative charged surface: 250.334	Volume: 399.625
Hydrophobic surface: 623.615	Hydrophilic surface: 104.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.