MMsINC Database Search


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MMsINC code: MMs02743134

Type: Neutral
Formula: C₂₀H₂₇N₃O₄S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cccc(C)c1C)c1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C20H27N3O4S2/c1-16-6-5-7-20(17(16)2)22-12-14-23(15-13-22)29(26,27)19-10-8-18(9-11-19)28(24,25)21(3)4/h5-11H,12-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.777 kcal/mol

Physical Properties
Molecular Weight: 437.585 g/mol	logS: -3.71698	SlogP: 2.06464	Reactive groups: 0

Topological Properties
Globularity: 0.0733885	Sterimol/B1: 3.57634	Sterimol/B2: 3.57928	Sterimol/B3: 3.66974
Sterimol/B4: 7.37083	Sterimol/L: 18.4699

Surface and Volume Properties
Accessible surface: 674.757	Positive charged surface: 433.704	Negative charged surface: 241.053	Volume: 399.375
Hydrophobic surface: 550.476	Hydrophilic surface: 124.281

Pharmacophoric Properties
Hydrogen bond donors: 0	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.