MMsINC Database Search


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MMsINC code: MMs03731201

Type: Neutral
Formula: C₁₅H₂₄N₂O₃S

SMILES:

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

InChI:

InChI=1/C15H24N2O3S/c1-5-11(3)15(18)16-13-7-9-14(10-8-13)21(19,20)17-12(4)6-2/h7-12,17H,5-6H2,1-4H3,(H,16,18)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6302 kcal/mol

Physical Properties
Molecular Weight: 312.434 g/mol	logS: -3.20726	SlogP: 2.748	Reactive groups: 0

Topological Properties
Globularity: 0.0661332	Sterimol/B1: 3.49804	Sterimol/B2: 4.05857	Sterimol/B3: 4.42547
Sterimol/B4: 4.68476	Sterimol/L: 17.38

Surface and Volume Properties
Accessible surface: 563.879	Positive charged surface: 357.219	Negative charged surface: 206.66	Volume: 304.25
Hydrophobic surface: 378.06	Hydrophilic surface: 185.819

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.