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MMsINC code: MMs00169048

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(C)c1cc(NC(=O)c2ccc(cc2)CN2CCOCC2)ccc1)C

InChI:

InChI=1/C20H25N3O4S/c1-22(28(2,25)26)19-5-3-4-18(14-19)21-20(24)17-8-6-16(7-9-17)15-23-10-12-27-13-11-23/h3-9,14H,10-13,15H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.612 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -3.43136	SlogP: 2.4333	Reactive groups: 0

Topological Properties
Globularity: 0.0309011	Sterimol/B1: 2.49086	Sterimol/B2: 2.73724	Sterimol/B3: 4.44994
Sterimol/B4: 7.10259	Sterimol/L: 21.0725

Surface and Volume Properties
Accessible surface: 679.137	Positive charged surface: 458.285	Negative charged surface: 220.853	Volume: 374.625
Hydrophobic surface: 558.624	Hydrophilic surface: 120.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00169049
ASINEX-ZINC00798625