MMsINC Database Search


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MMsINC code: MMs02594790

Type: Neutral
Formula: C₂₀H₁₆N₂O₄S₂

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)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8736 kcal/mol

Physical Properties
Molecular Weight: 412.49 g/mol	logS: -6.33781	SlogP: 3.77652	Reactive groups: 0

Topological Properties
Globularity: 0.0511152	Sterimol/B1: 2.21807	Sterimol/B2: 3.03864	Sterimol/B3: 4.92271
Sterimol/B4: 7.67187	Sterimol/L: 20.193

Surface and Volume Properties
Accessible surface: 651.345	Positive charged surface: 335.508	Negative charged surface: 315.837	Volume: 362.5
Hydrophobic surface: 386.206	Hydrophilic surface: 265.139

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

MMs02594791
OTAVA-ZINC05374789