MMsINC Database Search


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MMsINC code: MMs00986504

Type: Neutral
Formula: C₂₀H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCCCCC1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C20H27N3O3S/c1-23(15-19(24)22-17-11-5-3-2-4-6-12-17)27(25,26)18-13-7-9-16-10-8-14-21-20(16)18/h7-10,13-14,17H,2-6,11-12,15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.773 kcal/mol

Physical Properties
Molecular Weight: 389.52 g/mol	logS: -4.56113	SlogP: 3.0844	Reactive groups: 0

Topological Properties
Globularity: 0.0596905	Sterimol/B1: 2.61667	Sterimol/B2: 3.94757	Sterimol/B3: 4.39758
Sterimol/B4: 7.26041	Sterimol/L: 17.8961

Surface and Volume Properties
Accessible surface: 629.303	Positive charged surface: 425.246	Negative charged surface: 198.915	Volume: 367.5
Hydrophobic surface: 539.495	Hydrophilic surface: 89.808

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: no related molecules available.