MMsINC Database Search


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MMsINC code: MMs01967437

Type: Neutral
Formula: C₁₈H₂₇N₃O₆S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCC(=O)NCCO)c1ccc(OC)cc1

InChI:

InChI=1/C18H27N3O6S/c1-27-15-2-4-16(5-3-15)28(25,26)21-11-7-14(8-12-21)18(24)20-9-6-17(23)19-10-13-22/h2-5,14,22H,6-13H2,1H3,(H,19,23)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8278 kcal/mol

Physical Properties
Molecular Weight: 413.495 g/mol	logS: -1.6822	SlogP: -0.2893	Reactive groups: 0

Topological Properties
Globularity: 0.0700464	Sterimol/B1: 2.57125	Sterimol/B2: 3.41434	Sterimol/B3: 4.91107
Sterimol/B4: 9.56436	Sterimol/L: 19.2668

Surface and Volume Properties
Accessible surface: 698.267	Positive charged surface: 507.575	Negative charged surface: 190.692	Volume: 373.375
Hydrophobic surface: 493.34	Hydrophilic surface: 204.927

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.