MMsINC Database Search


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MMsINC code: MMs00144931

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1Cc2c(CC1C(=O)NCC)cccc2

InChI:

InChI=1/C16H18N2O3S2/c1-2-17-16(19)14-10-12-6-3-4-7-13(12)11-18(14)23(20,21)15-8-5-9-22-15/h3-9,14H,2,10-11H2,1H3,(H,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5788 kcal/mol

Physical Properties
Molecular Weight: 350.463 g/mol	logS: -3.715	SlogP: 2.26617	Reactive groups: 0

Topological Properties
Globularity: 0.194919	Sterimol/B1: 2.90219	Sterimol/B2: 4.09145	Sterimol/B3: 4.57939
Sterimol/B4: 7.68414	Sterimol/L: 14.819

Surface and Volume Properties
Accessible surface: 552.806	Positive charged surface: 320.261	Negative charged surface: 232.545	Volume: 306.875
Hydrophobic surface: 458.283	Hydrophilic surface: 94.523

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.