MMsINC Database Search


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MMsINC code: MMs02645721

Type: Neutral
Formula: C₁₂H₁₉N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ncccc1)CC

InChI:

InChI=1/C12H19N3O2S/c1-2-18(16,17)15-9-7-14(8-10-15)11-12-5-3-4-6-13-12/h3-6H,2,7-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0872 kcal/mol

Physical Properties
Molecular Weight: 269.369 g/mol	logS: -0.5112	SlogP: 0.8153	Reactive groups: 0

Topological Properties
Globularity: 0.0794467	Sterimol/B1: 2.99641	Sterimol/B2: 3.24475	Sterimol/B3: 3.80705
Sterimol/B4: 5.29129	Sterimol/L: 15.1493

Surface and Volume Properties
Accessible surface: 491.356	Positive charged surface: 353.177	Negative charged surface: 138.179	Volume: 254.75
Hydrophobic surface: 403.647	Hydrophilic surface: 87.709

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

MMs02645722
PUBCHEM-ZINC00252645