MMsINC Database Search


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MMsINC code: MMs01212022

Type: Neutral
Formula: C₁₆H₂₂N₂O₃S

SMILES:

S1CC(=O)N(C(C(=O)NC(C)C)C)C1c1ccc(OC)cc1

InChI:

InChI=1/C16H22N2O3S/c1-10(2)17-15(20)11(3)18-14(19)9-22-16(18)12-5-7-13(21-4)8-6-12/h5-8,10-11,16H,9H2,1-4H3,(H,17,20)/t11-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1416 kcal/mol

Physical Properties
Molecular Weight: 322.429 g/mol	logS: -3.65105	SlogP: 2.2778	Reactive groups: 0

Topological Properties
Globularity: 0.198211	Sterimol/B1: 2.72597	Sterimol/B2: 2.88913	Sterimol/B3: 4.98304
Sterimol/B4: 8.69239	Sterimol/L: 12.5782

Surface and Volume Properties
Accessible surface: 562.359	Positive charged surface: 378.659	Negative charged surface: 183.7	Volume: 308.375
Hydrophobic surface: 410.307	Hydrophilic surface: 152.052

Pharmacophoric Properties
Hydrogen bond donors: 1	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.