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MMsINC code: MMs00443592

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S₂

SMILES:

s1c(C)c(S(=O)(=O)N(C)C)cc1C(=O)Nc1cc(ccc1C)C(O)=O

InChI:

InChI=1/C16H18N2O5S2/c1-9-5-6-11(16(20)21)7-12(9)17-15(19)13-8-14(10(2)24-13)25(22,23)18(3)4/h5-8H,1-4H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7001 kcal/mol

Physical Properties
Molecular Weight: 382.461 g/mol	logS: -3.51836	SlogP: 2.56574	Reactive groups: 0

Topological Properties
Globularity: 0.0499617	Sterimol/B1: 2.09459	Sterimol/B2: 3.34627	Sterimol/B3: 4.41101
Sterimol/B4: 7.87967	Sterimol/L: 17.3268

Surface and Volume Properties
Accessible surface: 596.253	Positive charged surface: 338.676	Negative charged surface: 257.577	Volume: 327.375
Hydrophobic surface: 414.188	Hydrophilic surface: 182.065

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00443593
ASINEX-ZINC06679556