MMsINC Database Search


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MMsINC code: MMs00069587

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

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

InChI:

InChI=1/C15H22N2O3S/c1-12(2)11-15(18)16-13-5-7-14(8-6-13)21(19,20)17-9-3-4-10-17/h5-8,12H,3-4,9-11H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1056 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -3.29248	SlogP: 2.4557	Reactive groups: 0

Topological Properties
Globularity: 0.0699309	Sterimol/B1: 2.89341	Sterimol/B2: 3.04311	Sterimol/B3: 5.05131
Sterimol/B4: 5.36995	Sterimol/L: 17.1172

Surface and Volume Properties
Accessible surface: 558.809	Positive charged surface: 378.838	Negative charged surface: 179.971	Volume: 295.25
Hydrophobic surface: 425.123	Hydrophilic surface: 133.686

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.