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MMsINC code: MMs00985693

Type: Neutral
Formula: C₂₀H₂₇N₃O₄S

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1ccccc1C)CC(=O)NCCN1CCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6862 kcal/mol

Physical Properties
Molecular Weight: 405.519 g/mol	logS: -4.53287	SlogP: 2.35164	Reactive groups: 0

Topological Properties
Globularity: 0.0411308	Sterimol/B1: 2.27273	Sterimol/B2: 4.06373	Sterimol/B3: 5.94459
Sterimol/B4: 6.21317	Sterimol/L: 22.2535

Surface and Volume Properties
Accessible surface: 722.669	Positive charged surface: 493.388	Negative charged surface: 229.281	Volume: 386.5
Hydrophobic surface: 606.151	Hydrophilic surface: 116.518

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

MMs00985694
CHEMDIV-ZINC05058500