MMsINC Database Search


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MMsINC code: MMs01076177

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(cc(c1)C)C)c1ccc(NC(=O)c2cc(ccc2)C)cc1

InChI:

InChI=1/C22H22N2O3S/c1-15-5-4-6-18(12-15)22(25)23-19-7-9-21(10-8-19)28(26,27)24-20-13-16(2)11-17(3)14-20/h4-14,24H,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2516 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -6.43847	SlogP: 4.66496	Reactive groups: 0

Topological Properties
Globularity: 0.124337	Sterimol/B1: 3.4756	Sterimol/B2: 3.70154	Sterimol/B3: 6.14763
Sterimol/B4: 7.26327	Sterimol/L: 17.3035

Surface and Volume Properties
Accessible surface: 669.885	Positive charged surface: 373.75	Negative charged surface: 296.135	Volume: 370.625
Hydrophobic surface: 551.695	Hydrophilic surface: 118.19

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.