MMsINC Database Search


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MMsINC code: MMs03118619

Type: Neutral
Formula: C₁₁H₁₈N₄O₂S

SMILES:

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

InChI:

InChI=1/C11H18N4O2S/c1-13(2)18(16,17)15-9-7-14(8-10-15)11-5-3-4-6-12-11/h3-6H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9512 kcal/mol

Physical Properties
Molecular Weight: 270.357 g/mol	logS: -0.17116	SlogP: 0.01	Reactive groups: 0

Topological Properties
Globularity: 0.175257	Sterimol/B1: 2.16138	Sterimol/B2: 3.78743	Sterimol/B3: 4.49169
Sterimol/B4: 6.2968	Sterimol/L: 13.0094

Surface and Volume Properties
Accessible surface: 465.633	Positive charged surface: 358.568	Negative charged surface: 107.065	Volume: 248.875
Hydrophobic surface: 388.078	Hydrophilic surface: 77.555

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.