MMsINC Database Search


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MMsINC code: MMs01209779

Type: Neutral
Formula: C₁₅H₂₀N₂O₂S

SMILES:

S1CC(=O)N(C(C(=O)NCC)C)C1c1ccc(cc1)C

InChI:

InChI=1/C15H20N2O2S/c1-4-16-14(19)11(3)17-13(18)9-20-15(17)12-7-5-10(2)6-8-12/h5-8,11,15H,4,9H2,1-3H3,(H,16,19)/t11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1926 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -3.74738	SlogP: 2.18912	Reactive groups: 0

Topological Properties
Globularity: 0.107693	Sterimol/B1: 2.58573	Sterimol/B2: 3.75102	Sterimol/B3: 4.11489
Sterimol/B4: 7.39851	Sterimol/L: 16.0335

Surface and Volume Properties
Accessible surface: 527.102	Positive charged surface: 334.375	Negative charged surface: 192.728	Volume: 285.75
Hydrophobic surface: 388.088	Hydrophilic surface: 139.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.