MMsINC Database Search


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MMsINC code: MMs00445162

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)Nc2ccc(cc2C)C)cc1C(=O)Nc1ccccc1

InChI:

InChI=1/C19H18N2O3S2/c1-13-8-9-17(14(2)10-13)21-26(23,24)16-11-18(25-12-16)19(22)20-15-6-4-3-5-7-15/h3-12,21H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2131 kcal/mol

Physical Properties
Molecular Weight: 386.496 g/mol	logS: -5.45777	SlogP: 4.41804	Reactive groups: 0

Topological Properties
Globularity: 0.094586	Sterimol/B1: 2.20789	Sterimol/B2: 3.92055	Sterimol/B3: 5.23476
Sterimol/B4: 8.64443	Sterimol/L: 17.9822

Surface and Volume Properties
Accessible surface: 623.463	Positive charged surface: 305.898	Negative charged surface: 317.564	Volume: 343.875
Hydrophobic surface: 507.124	Hydrophilic surface: 116.339

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.