MMsINC Database Search


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MMsINC code: MMs00186543

Type: Neutral
Formula: C₂₁H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C(=O)Nc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C21H20N2O4S/c1-23(28(25,26)20-6-4-3-5-7-20)18-12-8-16(9-13-18)21(24)22-17-10-14-19(27-2)15-11-17/h3-15H,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.982 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -5.14267	SlogP: 3.7726	Reactive groups: 0

Topological Properties
Globularity: 0.0236404	Sterimol/B1: 2.3932	Sterimol/B2: 2.48141	Sterimol/B3: 4.80746
Sterimol/B4: 8.14875	Sterimol/L: 20.0274

Surface and Volume Properties
Accessible surface: 650.259	Positive charged surface: 378.03	Negative charged surface: 272.23	Volume: 363.875
Hydrophobic surface: 547.609	Hydrophilic surface: 102.65

Pharmacophoric Properties
Hydrogen bond donors: 1	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.