MMsINC Database Search


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MMsINC code: MMs03903345

Type: Neutral
Formula: C₂₃H₂₉N₃O₃S

SMILES:

s1c2CCCCc2cc1C(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1

InChI:

InChI=1/C23H29N3O3S/c27-23(22-15-17-3-1-2-4-21(17)30-22)24-19-6-5-18(25-7-11-28-12-8-25)16-20(19)26-9-13-29-14-10-26/h5-6,15-16H,1-4,7-14H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=219.886 kcal/mol

Physical Properties
Molecular Weight: 427.569 g/mol	logS: -4.68813	SlogP: 3.55234	Reactive groups: 0

Topological Properties
Globularity: 0.0422599	Sterimol/B1: 3.18572	Sterimol/B2: 3.42001	Sterimol/B3: 4.1743
Sterimol/B4: 8.47876	Sterimol/L: 19.1825

Surface and Volume Properties
Accessible surface: 704.666	Positive charged surface: 546.525	Negative charged surface: 158.141	Volume: 405.875
Hydrophobic surface: 625.291	Hydrophilic surface: 79.375

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.