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MMsINC code: MMs01494313

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S₂

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)C(SCc2ccccc2)C)cc1

InChI:

InChI=1/C16H18N2O3S2/c1-12(22-11-13-5-3-2-4-6-13)16(19)18-14-7-9-15(10-8-14)23(17,20)21/h2-10,12H,11H2,1H3,(H,18,19)(H2,17,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2114 kcal/mol

Physical Properties
Molecular Weight: 350.463 g/mol	logS: -4.90057	SlogP: 2.8608	Reactive groups: 0

Topological Properties
Globularity: 0.0580686	Sterimol/B1: 2.21736	Sterimol/B2: 3.087	Sterimol/B3: 4.52018
Sterimol/B4: 6.67275	Sterimol/L: 19.4848

Surface and Volume Properties
Accessible surface: 615.75	Positive charged surface: 327.973	Negative charged surface: 287.777	Volume: 314.125
Hydrophobic surface: 398.104	Hydrophilic surface: 217.646

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01494314
ENAMINE-ZINC03532204