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MMsINC code: MMs00915923

Type: Neutral
Formula: C₂₀H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccccc1)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C20H25N3O3S/c1-2-20(24)21-18-8-10-19(11-9-18)27(25,26)23-14-12-22(13-15-23)16-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6142 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -3.52429	SlogP: 2.808	Reactive groups: 0

Topological Properties
Globularity: 0.0594448	Sterimol/B1: 3.60516	Sterimol/B2: 4.21778	Sterimol/B3: 4.27579
Sterimol/B4: 7.12228	Sterimol/L: 19.4837

Surface and Volume Properties
Accessible surface: 666.803	Positive charged surface: 433.253	Negative charged surface: 233.55	Volume: 367.625
Hydrophobic surface: 539.697	Hydrophilic surface: 127.106

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

MMs00915924
CHEMDIV-ZINC03662201