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MMsINC code: MMs01451451

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S₂

SMILES:

S(CC(=O)NC(C)c1ccc(S(=O)(=O)N)cc1)c1ccccc1

InChI:

InChI=1/C16H18N2O3S2/c1-12(13-7-9-15(10-8-13)23(17,20)21)18-16(19)11-22-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,18,19)(H2,17,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9256 kcal/mol

Physical Properties
Molecular Weight: 350.463 g/mol	logS: -4.90057	SlogP: 2.399	Reactive groups: 0

Topological Properties
Globularity: 0.036011	Sterimol/B1: 2.11466	Sterimol/B2: 2.34731	Sterimol/B3: 5.09775
Sterimol/B4: 7.44227	Sterimol/L: 19.1916

Surface and Volume Properties
Accessible surface: 608.597	Positive charged surface: 314.152	Negative charged surface: 294.444	Volume: 313
Hydrophobic surface: 385.815	Hydrophilic surface: 222.782

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

MMs01451452
ENAMINE-ZINC03452204