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MMsINC code: MMs02910142

Type: Neutral
Formula: C₁₈H₁₈N₂O₇S

SMILES:

S(Oc1ccccc1C(=O)NCC(=O)NCC(O)=O)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C18H18N2O7S/c1-12-6-8-13(9-7-12)28(25,26)27-15-5-3-2-4-14(15)18(24)20-10-16(21)19-11-17(22)23/h2-9H,10-11H2,1H3,(H,19,21)(H,20,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.543 kcal/mol

Physical Properties
Molecular Weight: 406.415 g/mol	logS: -4.27067	SlogP: 0.69332	Reactive groups: 0

Topological Properties
Globularity: 0.0938158	Sterimol/B1: 2.40642	Sterimol/B2: 2.61948	Sterimol/B3: 4.97008
Sterimol/B4: 8.05277	Sterimol/L: 16.6724

Surface and Volume Properties
Accessible surface: 588.065	Positive charged surface: 325.055	Negative charged surface: 263.01	Volume: 341.625
Hydrophobic surface: 355.346	Hydrophilic surface: 232.719

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs02910143
PUBCHEM-ZINC02689488