MMsINC Database Search


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MMsINC code: MMs00877997

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(=O)(=O)(NCCN(Cc1ccccc1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C19H21N3O2S/c1-22(15-16-7-3-2-4-8-16)14-13-21-25(23,24)18-11-5-9-17-10-6-12-20-19(17)18/h2-12,21H,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.144 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -3.47719	SlogP: 2.9115	Reactive groups: 0

Topological Properties
Globularity: 0.0945901	Sterimol/B1: 2.3912	Sterimol/B2: 4.14377	Sterimol/B3: 5.25376
Sterimol/B4: 6.29952	Sterimol/L: 16.0656

Surface and Volume Properties
Accessible surface: 591.718	Positive charged surface: 352.094	Negative charged surface: 234.009	Volume: 336.75
Hydrophobic surface: 497.42	Hydrophilic surface: 94.298

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00877998
CHEMDIV-ZINC02465305