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MMsINC code: MMs00210594

Type: Neutral
Formula: C₂₀H₂₃N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1c2c([nH]c1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H23N3O2S/c1-16-6-8-18(9-7-16)26(24,25)23-12-10-22(11-13-23)15-17-14-21-20-5-3-2-4-19(17)20/h2-9,14,21H,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2742 kcal/mol

Physical Properties
Molecular Weight: 369.489 g/mol	logS: -3.87689	SlogP: 3.24922	Reactive groups: 0

Topological Properties
Globularity: 0.110553	Sterimol/B1: 3.01665	Sterimol/B2: 3.84267	Sterimol/B3: 4.00678
Sterimol/B4: 7.2113	Sterimol/L: 16.9863

Surface and Volume Properties
Accessible surface: 627.221	Positive charged surface: 384.585	Negative charged surface: 238.442	Volume: 352.875
Hydrophobic surface: 524.713	Hydrophilic surface: 102.508

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

MMs00210595
ASINEX-ZINC00893312