MMsINC Database Search


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MMsINC code: MMs01551274

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S₂

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(cc1)C(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C19H18N2O4S2/c1-25-17-5-2-4-14(12-17)13-20-19(22)15-7-9-16(10-8-15)21-27(23,24)18-6-3-11-26-18/h2-12,21H,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2666 kcal/mol

Physical Properties
Molecular Weight: 402.495 g/mol	logS: -4.97614	SlogP: 3.7539	Reactive groups: 0

Topological Properties
Globularity: 0.11102	Sterimol/B1: 2.70395	Sterimol/B2: 4.46771	Sterimol/B3: 4.7426
Sterimol/B4: 6.18294	Sterimol/L: 18.4848

Surface and Volume Properties
Accessible surface: 654.544	Positive charged surface: 354.833	Negative charged surface: 299.71	Volume: 354.25
Hydrophobic surface: 514.322	Hydrophilic surface: 140.222

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.