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MMsINC code: MMs00445199

Type: Neutral
Formula: C₁₅H₁₆N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)NCCC)cc1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C15H16N2O5S2/c1-2-7-16-24(21,22)10-8-13(23-9-10)14(18)17-12-6-4-3-5-11(12)15(19)20/h3-6,8-9,16H,2,7H2,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.965 kcal/mol

Physical Properties
Molecular Weight: 368.434 g/mol	logS: -3.4979	SlogP: 2.3869	Reactive groups: 0

Topological Properties
Globularity: 0.0599402	Sterimol/B1: 2.75352	Sterimol/B2: 3.37916	Sterimol/B3: 5.14269
Sterimol/B4: 7.19342	Sterimol/L: 17.2047

Surface and Volume Properties
Accessible surface: 591.973	Positive charged surface: 313.016	Negative charged surface: 278.957	Volume: 309.25
Hydrophobic surface: 367.793	Hydrophilic surface: 224.18

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00445200
ASINEX-ZINC06681723