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MMsINC code: MMs01032053

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S1CCC(=O)N(c2c1cccc2)CC(=O)NCC1OCCC1

InChI:

InChI=1/C16H20N2O3S/c19-15(17-10-12-4-3-8-21-12)11-18-13-5-1-2-6-14(13)22-9-7-16(18)20/h1-2,5-6,12H,3-4,7-11H2,(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7443 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -3.40073	SlogP: 1.8106	Reactive groups: 0

Topological Properties
Globularity: 0.0898772	Sterimol/B1: 2.36752	Sterimol/B2: 3.09707	Sterimol/B3: 4.58779
Sterimol/B4: 7.47251	Sterimol/L: 15.3775

Surface and Volume Properties
Accessible surface: 560.775	Positive charged surface: 391.03	Negative charged surface: 169.745	Volume: 298
Hydrophobic surface: 453.289	Hydrophilic surface: 107.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.