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MMsINC code: MMs01632813

Type: Tautomer
Formula: C₂₀H₂₇N₃O₃S

SMILES:

S(=O)(=O)(NCCN1CCN(CC1)c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C20H27N3O3S/c1-17-3-9-20(10-4-17)27(24,25)21-11-12-22-13-15-23(16-14-22)18-5-7-19(26-2)8-6-18/h3-10,21H,11-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.499 kcal/mol

Physical Properties
Molecular Weight: 389.52 g/mol	logS: -3.51564	SlogP: 2.10412	Reactive groups: 0

Topological Properties
Globularity: 0.0629766	Sterimol/B1: 2.18591	Sterimol/B2: 3.48972	Sterimol/B3: 4.57323
Sterimol/B4: 8.37965	Sterimol/L: 19.4912

Surface and Volume Properties
Accessible surface: 685.72	Positive charged surface: 465.382	Negative charged surface: 220.337	Volume: 374.625
Hydrophobic surface: 578.971	Hydrophilic surface: 106.749

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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Parent related molecule:

MMs01632812
ENAMINE-ZINC05687640