MMsINC Database Search


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MMsINC code: MMs01369648

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)N2CC(CC(C2)C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C16H20N2O4S/c1-11-7-12(2)9-17(8-11)15(19)10-18-16(20)13-5-3-4-6-14(13)23(18,21)22/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3042 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -3.05074	SlogP: 1.3356	Reactive groups: 0

Topological Properties
Globularity: 0.107538	Sterimol/B1: 2.49248	Sterimol/B2: 2.57287	Sterimol/B3: 5.82529
Sterimol/B4: 6.0132	Sterimol/L: 16.0372

Surface and Volume Properties
Accessible surface: 542.795	Positive charged surface: 323.348	Negative charged surface: 219.447	Volume: 301.125
Hydrophobic surface: 383.849	Hydrophilic surface: 158.946

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.