MMsINC Database Search


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MMsINC code: MMs01003694

Type: Neutral
Formula: C₂₂H₂₆N₂O₄S

SMILES:

S(=O)(=O)(CCC(=O)N(C)c1cc(ccc1)C)c1cc2CCN(c2cc1)C(=O)CC

InChI:

InChI=1/C22H26N2O4S/c1-4-21(25)24-12-10-17-15-19(8-9-20(17)24)29(27,28)13-11-22(26)23(3)18-7-5-6-16(2)14-18/h5-9,14-15H,4,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5677 kcal/mol

Physical Properties
Molecular Weight: 414.526 g/mol	logS: -4.26095	SlogP: 3.12089	Reactive groups: 0

Topological Properties
Globularity: 0.0609016	Sterimol/B1: 2.36445	Sterimol/B2: 3.65241	Sterimol/B3: 5.51735
Sterimol/B4: 7.68005	Sterimol/L: 21.4557

Surface and Volume Properties
Accessible surface: 718.037	Positive charged surface: 454.569	Negative charged surface: 263.468	Volume: 392.625
Hydrophobic surface: 588.24	Hydrophilic surface: 129.797

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.