MMsINC Database Search


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MMsINC code: MMs02028384

Type: Neutral
Formula: C₉H₁₅N₃O₂S

SMILES:

S(=O)(=O)(NC(C)(C)C)c1ccc(nc1)N

InChI:

InChI=1/C9H15N3O2S/c1-9(2,3)12-15(13,14)7-4-5-8(10)11-6-7/h4-6,12H,1-3H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8039 kcal/mol

Physical Properties
Molecular Weight: 229.304 g/mol	logS: -0.97849	SlogP: 0.7406	Reactive groups: 0

Topological Properties
Globularity: 0.193816	Sterimol/B1: 2.94841	Sterimol/B2: 3.01661	Sterimol/B3: 4.8921
Sterimol/B4: 5.41811	Sterimol/L: 11.906

Surface and Volume Properties
Accessible surface: 410.7	Positive charged surface: 259.213	Negative charged surface: 151.487	Volume: 205.375
Hydrophobic surface: 200.021	Hydrophilic surface: 210.679

Pharmacophoric Properties
Hydrogen bond donors: 2	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.