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MMsINC code: MMs00202849

Type: Neutral
Formula: C₁₁H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)C)c1ccccc1N

InChI:

InChI=1/C11H17N3O2S/c1-13-6-8-14(9-7-13)17(15,16)11-5-3-2-4-10(11)12/h2-5H,6-9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2532 kcal/mol

Physical Properties
Molecular Weight: 255.342 g/mol	logS: -1.06605	SlogP: 0.2049	Reactive groups: 0

Topological Properties
Globularity: 0.309533	Sterimol/B1: 2.4184	Sterimol/B2: 3.0433	Sterimol/B3: 5.63967
Sterimol/B4: 5.91621	Sterimol/L: 11.5143

Surface and Volume Properties
Accessible surface: 431.229	Positive charged surface: 305.554	Negative charged surface: 125.675	Volume: 232.625
Hydrophobic surface: 343.822	Hydrophilic surface: 87.407

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

MMs00202850
ASINEX-ZINC00873645