MMsINC Database Search


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MMsINC code: MMs00445247

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)NCc2ccc(OC)cc2)cc1C(=O)Nc1ccccc1C

InChI:

InChI=1/C20H20N2O4S2/c1-14-5-3-4-6-18(14)22-20(23)19-11-17(13-27-19)28(24,25)21-12-15-7-9-16(26-2)10-8-15/h3-11,13,21H,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0826 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -4.97827	SlogP: 4.06232	Reactive groups: 0

Topological Properties
Globularity: 0.0522365	Sterimol/B1: 2.25503	Sterimol/B2: 2.98438	Sterimol/B3: 6.30742
Sterimol/B4: 7.05915	Sterimol/L: 21.407

Surface and Volume Properties
Accessible surface: 681.884	Positive charged surface: 367.94	Negative charged surface: 313.944	Volume: 370.875
Hydrophobic surface: 553.035	Hydrophilic surface: 128.849

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.