MMsINC Database Search


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MMsINC code: MMs00877968

Type: Neutral
Formula: C₂₀H₂₃N₃O₂S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CCN(C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C20H23N3O2S/c1-22(2)14-15-23(16-17-8-4-3-5-9-17)26(24,25)19-12-6-10-18-11-7-13-21-20(18)19/h3-13H,14-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9759 kcal/mol

Physical Properties
Molecular Weight: 369.489 g/mol	logS: -3.55277	SlogP: 3.2537	Reactive groups: 0

Topological Properties
Globularity: 0.0798027	Sterimol/B1: 2.43859	Sterimol/B2: 3.54231	Sterimol/B3: 4.02518
Sterimol/B4: 9.86479	Sterimol/L: 15.489

Surface and Volume Properties
Accessible surface: 578.299	Positive charged surface: 372.208	Negative charged surface: 200.695	Volume: 356
Hydrophobic surface: 523.977	Hydrophilic surface: 54.322

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs00877969
CHEMDIV-ZINC02465226