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MMsINC code: MMs02559529

Type: Neutral
Formula: C₂₀H₁₆N₂O₄S₂

SMILES:

S1\C(=C/c2ccccc2)\C(=O)N(CCC(=O)Nc2ccccc2C(O)=O)C1=S

InChI:

InChI=1/C20H16N2O4S2/c23-17(21-15-9-5-4-8-14(15)19(25)26)10-11-22-18(24)16(28-20(22)27)12-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,21,23)(H,25,26)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8134 kcal/mol

Physical Properties
Molecular Weight: 412.49 g/mol	logS: -6.0857	SlogP: 3.6148	Reactive groups: 0

Topological Properties
Globularity: 0.0217236	Sterimol/B1: 3.53866	Sterimol/B2: 3.83817	Sterimol/B3: 5.26117
Sterimol/B4: 5.83535	Sterimol/L: 20.7688

Surface and Volume Properties
Accessible surface: 659.142	Positive charged surface: 325.43	Negative charged surface: 333.712	Volume: 360
Hydrophobic surface: 412.652	Hydrophilic surface: 246.49

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02559530
OTAVA-ZINC01232282