MMsINC Database Search


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MMsINC code: MMs00321380

Type: Neutral
Formula: C₁₁H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)C)c1cc(N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8926 kcal/mol

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

Topological Properties
Globularity: 0.0764291	Sterimol/B1: 2.06268	Sterimol/B2: 3.67422	Sterimol/B3: 4.46693
Sterimol/B4: 4.85081	Sterimol/L: 13.5472

Surface and Volume Properties
Accessible surface: 455.879	Positive charged surface: 330.028	Negative charged surface: 125.852	Volume: 234
Hydrophobic surface: 336.703	Hydrophilic surface: 119.176

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

MMs00321381
ASINEX-ZINC04241589