MMsINC Database Search


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MMsINC code: MMs01487080

Type: Neutral
Formula: C₂₂H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C22H20N2O3S/c1-23(19-8-3-2-4-9-19)28(26,27)20-13-11-18(12-14-20)22(25)24-16-15-17-7-5-6-10-21(17)24/h2-14H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.919 kcal/mol

Physical Properties
Molecular Weight: 392.479 g/mol	logS: -5.17017	SlogP: 3.71457	Reactive groups: 0

Topological Properties
Globularity: 0.0490272	Sterimol/B1: 2.3375	Sterimol/B2: 3.08129	Sterimol/B3: 4.80376
Sterimol/B4: 7.22043	Sterimol/L: 18.7396

Surface and Volume Properties
Accessible surface: 620.004	Positive charged surface: 348.207	Negative charged surface: 271.797	Volume: 359.625
Hydrophobic surface: 536.847	Hydrophilic surface: 83.157

Pharmacophoric Properties
Hydrogen bond donors: 0	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.