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MMsINC code: MMs00985396

Type: Neutral
Formula: C₂₀H₂₇N₃O₄S

SMILES:

S(=O)(Cc1nc(oc1C)-c1ccccc1C)CC(=O)NCCN1CCOCC1

InChI:

InChI=1/C20H27N3O4S/c1-15-5-3-4-6-17(15)20-22-18(16(2)27-20)13-28(25)14-19(24)21-7-8-23-9-11-26-12-10-23/h3-6H,7-14H2,1-2H3,(H,21,24)/t28-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.182 kcal/mol

Physical Properties
Molecular Weight: 405.519 g/mol	logS: -4.42145	SlogP: 1.92194	Reactive groups: 0

Topological Properties
Globularity: 0.0529482	Sterimol/B1: 2.21132	Sterimol/B2: 3.68543	Sterimol/B3: 5.97258
Sterimol/B4: 6.27649	Sterimol/L: 22.5364

Surface and Volume Properties
Accessible surface: 728.228	Positive charged surface: 524.838	Negative charged surface: 203.39	Volume: 385.625
Hydrophobic surface: 610.979	Hydrophilic surface: 117.249

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

MMs00985397
CHEMDIV-ZINC05058184