MMsINC Database Search


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MMsINC code: MMs03081987

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)NO)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C17H18N2O5S/c1-24-14-6-8-15(9-7-14)25(22,23)19-11-13-5-3-2-4-12(13)10-16(19)17(20)18-21/h2-9,16,21H,10-11H2,1H3,(H,18,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.455 kcal/mol

Physical Properties
Molecular Weight: 362.406 g/mol	logS: -3.38254	SlogP: 1.58257	Reactive groups: 0

Topological Properties
Globularity: 0.248914	Sterimol/B1: 3.34698	Sterimol/B2: 3.79616	Sterimol/B3: 6.11309
Sterimol/B4: 8.7342	Sterimol/L: 13.3826

Surface and Volume Properties
Accessible surface: 562.538	Positive charged surface: 347.4	Negative charged surface: 215.138	Volume: 312.75
Hydrophobic surface: 404.773	Hydrophilic surface: 157.765

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: no related molecules available.