MMsINC Database Search


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MMsINC code: MMs02689202

Type: Neutral
Formula: C₁₆H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NCC(C)C)c1ccc(cc1)CCC(=O)NC(C)C

InChI:

InChI=1/C16H26N2O3S/c1-12(2)11-17-22(20,21)15-8-5-14(6-9-15)7-10-16(19)18-13(3)4/h5-6,8-9,12-13,17H,7,10-11H2,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.03475 kcal/mol

Physical Properties
Molecular Weight: 326.461 g/mol	logS: -2.69755	SlogP: 2.07807	Reactive groups: 0

Topological Properties
Globularity: 0.0395132	Sterimol/B1: 2.00864	Sterimol/B2: 3.10286	Sterimol/B3: 4.38009
Sterimol/B4: 7.24534	Sterimol/L: 19.9282

Surface and Volume Properties
Accessible surface: 620.591	Positive charged surface: 401.186	Negative charged surface: 219.405	Volume: 322.5
Hydrophobic surface: 422.535	Hydrophilic surface: 198.056

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.