MMsINC Database Search


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MMsINC code: MMs02028379

Type: Neutral
Formula: C₉H₁₅N₃O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(nc1)N

InChI:

InChI=1/C9H15N3O2S/c1-3-12(4-2)15(13,14)8-5-6-9(10)11-7-8/h5-7H,3-4H2,1-2H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.21568 kcal/mol

Physical Properties
Molecular Weight: 229.304 g/mol	logS: -0.72686	SlogP: 0.6943	Reactive groups: 0

Topological Properties
Globularity: 0.131153	Sterimol/B1: 2.46073	Sterimol/B2: 2.5379	Sterimol/B3: 5.16362
Sterimol/B4: 5.99115	Sterimol/L: 12.5235

Surface and Volume Properties
Accessible surface: 417.811	Positive charged surface: 269.341	Negative charged surface: 148.47	Volume: 210.5
Hydrophobic surface: 231.189	Hydrophilic surface: 186.622

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: no related molecules available.