MMsINC Database Search


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MMsINC code: MMs01994896

Type: Neutral
Formula: C₁₀H₁₅N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ncccc1)C

InChI:

InChI=1/C10H15N3O2S/c1-16(14,15)13-8-6-12(7-9-13)10-4-2-3-5-11-10/h2-5H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8619 kcal/mol

Physical Properties
Molecular Weight: 241.315 g/mol	logS: -0.39829	SlogP: 0.1632	Reactive groups: 0

Topological Properties
Globularity: 0.127104	Sterimol/B1: 2.13194	Sterimol/B2: 3.31257	Sterimol/B3: 4.33017
Sterimol/B4: 5.50207	Sterimol/L: 13.0865

Surface and Volume Properties
Accessible surface: 433.348	Positive charged surface: 291.677	Negative charged surface: 141.671	Volume: 218
Hydrophobic surface: 345.06	Hydrophilic surface: 88.288

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.