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MMsINC code: MMs02777143

Type: Neutral
Formula: C₁₈H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C18H18N2O5S/c21-17(19-15-7-3-6-14(11-15)18(22)23)13-5-4-8-16(12-13)26(24,25)20-9-1-2-10-20/h3-8,11-12H,1-2,9-10H2,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9695 kcal/mol

Physical Properties
Molecular Weight: 374.417 g/mol	logS: -3.79021	SlogP: 2.4216	Reactive groups: 0

Topological Properties
Globularity: 0.0477124	Sterimol/B1: 3.51259	Sterimol/B2: 4.5163	Sterimol/B3: 4.67479
Sterimol/B4: 6.49582	Sterimol/L: 16.5102

Surface and Volume Properties
Accessible surface: 608.546	Positive charged surface: 351.955	Negative charged surface: 256.591	Volume: 328.625
Hydrophobic surface: 415.529	Hydrophilic surface: 193.017

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

MMs02777144
PUBCHEM-ZINC01136644