MMsINC Database Search


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MMsINC code: MMs00672478

Type: Ionized
Formula: C₁₈H₁₅N₂O₄S₂-

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C18H16N2O4S2/c1-2-24-13-6-7-14-15(9-13)26-18(20-14)25-10-16(21)19-12-5-3-4-11(8-12)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)=54.5391 kcal/mol

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

Topological Properties
Globularity: 0.0230404	Sterimol/B1: 3.67593	Sterimol/B2: 4.31225	Sterimol/B3: 4.44258
Sterimol/B4: 4.66873	Sterimol/L: 22.875

Surface and Volume Properties
Accessible surface: 664.096	Positive charged surface: 334.021	Negative charged surface: 330.076	Volume: 340.625
Hydrophobic surface: 442.632	Hydrophilic surface: 221.464

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:

MMs00672477
CHEMBRIDGE-ZINC01150952