MMsINC Database Search


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MMsINC code: MMs01527286

Type: Neutral
Formula: C₁₄H₂₃N₃O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(N)c(N2CCCC2)cc1

InChI:

InChI=1/C14H23N3O2S/c1-3-17(4-2)20(18,19)12-7-8-14(13(15)11-12)16-9-5-6-10-16/h7-8,11H,3-6,9-10,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2686 kcal/mol

Physical Properties
Molecular Weight: 297.423 g/mol	logS: -2.15353	SlogP: 1.8995	Reactive groups: 0

Topological Properties
Globularity: 0.105706	Sterimol/B1: 2.27801	Sterimol/B2: 3.17772	Sterimol/B3: 5.51363
Sterimol/B4: 5.98394	Sterimol/L: 14.7781

Surface and Volume Properties
Accessible surface: 524.383	Positive charged surface: 373.368	Negative charged surface: 151.014	Volume: 288.875
Hydrophobic surface: 361.721	Hydrophilic surface: 162.662

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.