MMsINC Database Search


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MMsINC code: MMs01389380

Type: Neutral
Formula: C₂₂H₂₆N₂O₄S

SMILES:

s1cc(c2CCCCc12)C(OCC(=O)N1CCN(CC1)c1ccc(OC)cc1)=O

InChI:

InChI=1/C22H26N2O4S/c1-27-17-8-6-16(7-9-17)23-10-12-24(13-11-23)21(25)14-28-22(26)19-15-29-20-5-3-2-4-18(19)20/h6-9,15H,2-5,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.712 kcal/mol

Physical Properties
Molecular Weight: 414.526 g/mol	logS: -4.49672	SlogP: 3.14104	Reactive groups: 0

Topological Properties
Globularity: 0.0401955	Sterimol/B1: 2.35027	Sterimol/B2: 3.40632	Sterimol/B3: 5.74984
Sterimol/B4: 6.07731	Sterimol/L: 22.5202

Surface and Volume Properties
Accessible surface: 696.466	Positive charged surface: 490.055	Negative charged surface: 206.411	Volume: 389.875
Hydrophobic surface: 611.862	Hydrophilic surface: 84.604

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.