MMsINC Database Search


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MMsINC code: MMs02038011

Type: Neutral
Formula: C₂₀H₂₃N₃O₃S

SMILES:

S(=O)(=O)(Cc1ccccc1)c1nc2c(n1CCN1CCOCC1)cccc2

InChI:

InChI=1/C20H23N3O3S/c24-27(25,16-17-6-2-1-3-7-17)20-21-18-8-4-5-9-19(18)23(20)11-10-22-12-14-26-15-13-22/h1-9H,10-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.181 kcal/mol

Physical Properties
Molecular Weight: 385.488 g/mol	logS: -4.39829	SlogP: 2.8752	Reactive groups: 0

Topological Properties
Globularity: 0.0849671	Sterimol/B1: 3.23443	Sterimol/B2: 3.57825	Sterimol/B3: 3.75831
Sterimol/B4: 9.00353	Sterimol/L: 16.1213

Surface and Volume Properties
Accessible surface: 613.822	Positive charged surface: 384.969	Negative charged surface: 228.853	Volume: 358.25
Hydrophobic surface: 532.37	Hydrophilic surface: 81.452

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs02038012
IFLAB-ZINC04304945