MMsINC Database Search


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MMsINC code: MMs02131972

Type: Neutral
Formula: C₁₅H₁₇NO₄S₂

SMILES:

s1cccc1CCN(S(=O)(=O)c1ccc(cc1)C)CC(O)=O

InChI:

InChI=1/C15H17NO4S2/c1-12-4-6-14(7-5-12)22(19,20)16(11-15(17)18)9-8-13-3-2-10-21-13/h2-7,10H,8-9,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1878 kcal/mol

Physical Properties
Molecular Weight: 339.436 g/mol	logS: -3.40424	SlogP: 2.37449	Reactive groups: 0

Topological Properties
Globularity: 0.109637	Sterimol/B1: 2.65457	Sterimol/B2: 2.84112	Sterimol/B3: 5.21511
Sterimol/B4: 7.46835	Sterimol/L: 15.4642

Surface and Volume Properties
Accessible surface: 556.467	Positive charged surface: 291.61	Negative charged surface: 264.857	Volume: 300.875
Hydrophobic surface: 425.17	Hydrophilic surface: 131.297

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02131973
MAYBRIDGE-ZINC00102464