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MMsINC code: MMs01383975

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)NCC(O)=O)c1ccc(cc1C)C

InChI:

InChI=1/C17H18N2O5S/c1-11-3-8-15(12(2)9-11)25(23,24)19-14-6-4-13(5-7-14)17(22)18-10-16(20)21/h3-9,19H,10H2,1-2H3,(H,18,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6096 kcal/mol

Physical Properties
Molecular Weight: 362.406 g/mol	logS: -3.82308	SlogP: 1.91864	Reactive groups: 0

Topological Properties
Globularity: 0.0749168	Sterimol/B1: 2.08463	Sterimol/B2: 3.5894	Sterimol/B3: 4.53343
Sterimol/B4: 9.66409	Sterimol/L: 15.1154

Surface and Volume Properties
Accessible surface: 589.101	Positive charged surface: 322.366	Negative charged surface: 266.735	Volume: 317.5
Hydrophobic surface: 361.922	Hydrophilic surface: 227.179

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

MMs01383976
ENAMINE-ZINC03342471