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MMsINC code: MMs02559593

Type: Ionized
Formula: C₁₉H₁₃N₂O₄S₂-

SMILES:

S1\C(=C\c2ccccc2)\C(=S)N(CC(=O)Nc2ccccc2C(=O)[O-])C1=O

InChI:

InChI=1/C19H14N2O4S2/c22-16(20-14-9-5-4-8-13(14)18(23)24)11-21-17(26)15(27-19(21)25)10-12-6-2-1-3-7-12/h1-10H,11H2,(H,20,22)(H,23,24)/p-1/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7778 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -6.46423	SlogP: 2.5259	Reactive groups: 0

Topological Properties
Globularity: 0.0645425	Sterimol/B1: 2.84397	Sterimol/B2: 2.90142	Sterimol/B3: 5.3472
Sterimol/B4: 6.97987	Sterimol/L: 17.423

Surface and Volume Properties
Accessible surface: 622.894	Positive charged surface: 278.952	Negative charged surface: 343.942	Volume: 343
Hydrophobic surface: 381.946	Hydrophilic surface: 240.948

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:

MMs02559592
OTAVA-ZINC01236282