MMsINC Database Search


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MMsINC code: MMs00837449

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NC(C)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C16H24N2O3S/c1-12-7-9-13(10-8-12)22(20,21)18-11-5-6-14(18)15(19)17-16(2,3)4/h7-10,14H,5-6,11H2,1-4H3,(H,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3286 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.47894	SlogP: 2.06282	Reactive groups: 0

Topological Properties
Globularity: 0.112906	Sterimol/B1: 2.43709	Sterimol/B2: 2.61945	Sterimol/B3: 5.21912
Sterimol/B4: 8.13484	Sterimol/L: 14.9731

Surface and Volume Properties
Accessible surface: 561.374	Positive charged surface: 365.238	Negative charged surface: 196.137	Volume: 310.75
Hydrophobic surface: 455.128	Hydrophilic surface: 106.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.