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MMsINC code: MMs00904223

Type: Neutral
Formula: C₂₁H₂₇N₃O₄S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NCCN1CCOCC1)c1ccc(cc1)C

InChI:

InChI=1/C21H27N3O4S/c1-17-2-8-20(9-3-17)29(26,27)23-16-18-4-6-19(7-5-18)21(25)22-10-11-24-12-14-28-15-13-24/h2-9,23H,10-16H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3529 kcal/mol

Physical Properties
Molecular Weight: 417.53 g/mol	logS: -3.80018	SlogP: 1.80192	Reactive groups: 0

Topological Properties
Globularity: 0.0237212	Sterimol/B1: 2.18708	Sterimol/B2: 3.29542	Sterimol/B3: 4.29905
Sterimol/B4: 6.4736	Sterimol/L: 23.536

Surface and Volume Properties
Accessible surface: 735.895	Positive charged surface: 484.635	Negative charged surface: 251.26	Volume: 391.375
Hydrophobic surface: 592.09	Hydrophilic surface: 143.805

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00904224
CHEMDIV-ZINC03025250