MMsINC Database Search


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MMsINC code: MMs01647424

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NC(C)C)c1cc(ccc1)C(=O)Nc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H22N2O3S/c1-16(2)24-28(26,27)21-10-6-9-19(15-21)22(25)23-20-13-11-18(12-14-20)17-7-4-3-5-8-17/h3-16,24H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2198 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -6.27365	SlogP: 4.2926	Reactive groups: 0

Topological Properties
Globularity: 0.0550922	Sterimol/B1: 2.21142	Sterimol/B2: 2.86078	Sterimol/B3: 5.14637
Sterimol/B4: 8.5098	Sterimol/L: 19.4504

Surface and Volume Properties
Accessible surface: 656.343	Positive charged surface: 336.707	Negative charged surface: 308.448	Volume: 372.375
Hydrophobic surface: 503.188	Hydrophilic surface: 153.155

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.