MMsINC Database Search


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MMsINC code: MMs01995806

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S₂

SMILES:

S\1\C(=C\c2occc2)\C(=O)N(CC=C)/C/1=N/S(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C18H16N2O4S2/c1-3-10-20-17(21)16(12-14-5-4-11-24-14)25-18(20)19-26(22,23)15-8-6-13(2)7-9-15/h3-9,11-12H,1,10H2,2H3/b16-12-,19-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6723 kcal/mol

Physical Properties
Molecular Weight: 388.468 g/mol	logS: -5.84811	SlogP: 3.43522	Reactive groups: 0

Topological Properties
Globularity: 0.0500503	Sterimol/B1: 3.57073	Sterimol/B2: 3.60254	Sterimol/B3: 4.891
Sterimol/B4: 7.83154	Sterimol/L: 17.9461

Surface and Volume Properties
Accessible surface: 641.416	Positive charged surface: 320.004	Negative charged surface: 321.412	Volume: 341.5
Hydrophobic surface: 479.423	Hydrophilic surface: 161.993

Pharmacophoric Properties
Hydrogen bond donors: 0	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.