MMsINC Database Search


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MMsINC code: MMs00069585

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)C(CC)(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9257 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.1808	SlogP: 2.8458	Reactive groups: 0

Topological Properties
Globularity: 0.0709675	Sterimol/B1: 2.94852	Sterimol/B2: 4.12477	Sterimol/B3: 4.38105
Sterimol/B4: 4.85776	Sterimol/L: 17.3714

Surface and Volume Properties
Accessible surface: 574.317	Positive charged surface: 369.369	Negative charged surface: 204.948	Volume: 310.625
Hydrophobic surface: 435.652	Hydrophilic surface: 138.665

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.