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MMsINC code: MMs02594791

Type: Ionized
Formula: C₂₀H₁₅N₂O₄S₂-

SMILES:

S1\C(=C\c2ccc(cc2)C(=O)Nc2cc(ccc2C)C(=O)[O-])\C(=O)N(C)C1=S

InChI:

InChI=1/C20H16N2O4S2/c1-11-3-6-14(19(25)26)10-15(11)21-17(23)13-7-4-12(5-8-13)9-16-18(24)22(2)20(27)28-16/h3-10H,1-2H3,(H,21,23)(H,25,26)/p-1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2743 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -6.59826	SlogP: 2.44182	Reactive groups: 0

Topological Properties
Globularity: 0.0202531	Sterimol/B1: 2.20281	Sterimol/B2: 3.03904	Sterimol/B3: 3.54263
Sterimol/B4: 8.22151	Sterimol/L: 20.953

Surface and Volume Properties
Accessible surface: 655.308	Positive charged surface: 309.923	Negative charged surface: 345.385	Volume: 362.25
Hydrophobic surface: 388.94	Hydrophilic surface: 266.368

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:

MMs02594790
OTAVA-ZINC05374789