MMsINC Database Search


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MMsINC code: MMs01281730

Type: Neutral
Formula: C₁₄H₂₀N₂O₂S

SMILES:

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

InChI:

InChI=1/C14H20N2O2S/c1-4-10(2)15-14(18)9-19-13-7-5-12(6-8-13)16-11(3)17/h5-8,10H,4,9H2,1-3H3,(H,15,18)(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1711 kcal/mol

Physical Properties
Molecular Weight: 280.392 g/mol	logS: -3.64449	SlogP: 2.6518	Reactive groups: 0

Topological Properties
Globularity: 0.0327049	Sterimol/B1: 2.35332	Sterimol/B2: 2.40715	Sterimol/B3: 4.7148
Sterimol/B4: 5.63103	Sterimol/L: 18.3204

Surface and Volume Properties
Accessible surface: 555.129	Positive charged surface: 344.569	Negative charged surface: 210.561	Volume: 278.5
Hydrophobic surface: 390.286	Hydrophilic surface: 164.843

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.