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MMsINC code: MMs01626984

Type: Tautomer
Formula: C₂₃H₂₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C23H29N3O3S/c27-23(20-8-10-22(11-9-20)30(28,29)26-14-4-5-15-26)24-21-12-16-25(17-13-21)18-19-6-2-1-3-7-19/h1-3,6-11,21H,4-5,12-18H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8655 kcal/mol

Physical Properties
Molecular Weight: 427.569 g/mol	logS: -4.21512	SlogP: 3.1319	Reactive groups: 0

Topological Properties
Globularity: 0.0571304	Sterimol/B1: 2.51063	Sterimol/B2: 3.83015	Sterimol/B3: 3.97883
Sterimol/B4: 7.88964	Sterimol/L: 19.2255

Surface and Volume Properties
Accessible surface: 724.22	Positive charged surface: 475.155	Negative charged surface: 249.065	Volume: 409.375
Hydrophobic surface: 623.263	Hydrophilic surface: 100.957

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

search links for this molecule:

Parent related molecule:

MMs01626983
ENAMINE-ZINC05603828