MMsINC Database Search


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MMsINC code: MMs02689181

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCC(C)C)c1ccc(cc1)CCC(=O)NC1CC1

InChI:

InChI=1/C16H24N2O3S/c1-12(2)11-17-22(20,21)15-8-3-13(4-9-15)5-10-16(19)18-14-6-7-14/h3-4,8-9,12,14,17H,5-7,10-11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3119 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -2.59551	SlogP: 1.83207	Reactive groups: 0

Topological Properties
Globularity: 0.0339525	Sterimol/B1: 2.02663	Sterimol/B2: 3.08518	Sterimol/B3: 4.23163
Sterimol/B4: 7.24688	Sterimol/L: 19.8837

Surface and Volume Properties
Accessible surface: 614.867	Positive charged surface: 388.679	Negative charged surface: 226.188	Volume: 317.25
Hydrophobic surface: 406.602	Hydrophilic surface: 208.265

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.