MMsINC Database Search


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MMsINC code: MMs00388288

Type: Neutral
Formula: C₂₀H₂₃N₃O₃S

SMILES:

S(=O)(=O)(n1c2c(nc1CCN1CCOCC1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H23N3O3S/c1-16-6-8-17(9-7-16)27(24,25)23-19-5-3-2-4-18(19)21-20(23)10-11-22-12-14-26-15-13-22/h2-9H,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.897 kcal/mol

Physical Properties
Molecular Weight: 385.488 g/mol	logS: -4.27568	SlogP: 2.45639	Reactive groups: 0

Topological Properties
Globularity: 0.0846561	Sterimol/B1: 2.24342	Sterimol/B2: 2.76056	Sterimol/B3: 5.27051
Sterimol/B4: 11.6331	Sterimol/L: 14.6485

Surface and Volume Properties
Accessible surface: 619.917	Positive charged surface: 399.063	Negative charged surface: 220.854	Volume: 357.25
Hydrophobic surface: 541.08	Hydrophilic surface: 78.837

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

MMs00388289
ASINEX-ZINC04861655