MMsINC Database Search


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MMsINC code: MMs03518068

Type: Neutral
Formula: C₂₀H₁₆N₂O₄S

SMILES:

S1\C(=C\C=C/c2ccccc2)\C(=O)N(CC(=O)Nc2ccc(O)cc2)C1=O

InChI:

InChI=1/C20H16N2O4S/c23-16-11-9-15(10-12-16)21-18(24)13-22-19(25)17(27-20(22)26)8-4-7-14-5-2-1-3-6-14/h1-12,23H,13H2,(H,21,24)/b7-4-,17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1241 kcal/mol

Physical Properties
Molecular Weight: 380.424 g/mol	logS: -5.43842	SlogP: 3.6234	Reactive groups: 0

Topological Properties
Globularity: 0.0533549	Sterimol/B1: 3.06203	Sterimol/B2: 4.02571	Sterimol/B3: 4.56469
Sterimol/B4: 5.79612	Sterimol/L: 19.4809

Surface and Volume Properties
Accessible surface: 643.523	Positive charged surface: 329.665	Negative charged surface: 313.858	Volume: 343.5
Hydrophobic surface: 435.192	Hydrophilic surface: 208.331

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.