MMsINC Database Search


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MMsINC code: MMs03473223

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NC(CC)CC

InChI:

InChI=1/C14H22N2O3S/c1-5-12(6-2)15-14(17)11-7-9-13(10-8-11)20(18,19)16(3)4/h7-10,12H,5-6H2,1-4H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0208 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -2.50253	SlogP: 1.8553	Reactive groups: 0

Topological Properties
Globularity: 0.069732	Sterimol/B1: 2.21714	Sterimol/B2: 3.85297	Sterimol/B3: 3.86968
Sterimol/B4: 7.30867	Sterimol/L: 15.2591

Surface and Volume Properties
Accessible surface: 543.056	Positive charged surface: 368.332	Negative charged surface: 174.724	Volume: 290.5
Hydrophobic surface: 422.791	Hydrophilic surface: 120.265

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.