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MMsINC code: MMs00507824

Type: Ionized
Formula: C₁₈H₁₅N₂O₄S₂-

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H16N2O4S2/c1-2-24-11-7-8-14-15(9-11)26-18(20-14)25-10-16(21)19-13-6-4-3-5-12(13)17(22)23/h3-9H,2,10H2,1H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2995 kcal/mol

Physical Properties
Molecular Weight: 387.46 g/mol	logS: -6.297	SlogP: 2.7893	Reactive groups: 0

Topological Properties
Globularity: 0.0278727	Sterimol/B1: 3.92849	Sterimol/B2: 4.24257	Sterimol/B3: 4.4465
Sterimol/B4: 5.47013	Sterimol/L: 21.0231

Surface and Volume Properties
Accessible surface: 641.636	Positive charged surface: 327.783	Negative charged surface: 313.853	Volume: 338
Hydrophobic surface: 445.456	Hydrophilic surface: 196.18

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00507823
CHEMBLOCK-ZINC00716515