MMsINC Database Search


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MMsINC code: MMs01721482

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(=O)NCC(C)C

InChI:

InChI=1/C18H22N2O3S/c1-14(2)13-19-18(21)15-8-7-11-17(12-15)24(22,23)20(3)16-9-5-4-6-10-16/h4-12,14H,13H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5634 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.99918	SlogP: 2.8975	Reactive groups: 0

Topological Properties
Globularity: 0.0630876	Sterimol/B1: 3.53089	Sterimol/B2: 3.57712	Sterimol/B3: 4.92989
Sterimol/B4: 5.87165	Sterimol/L: 18.3639

Surface and Volume Properties
Accessible surface: 612.977	Positive charged surface: 371.885	Negative charged surface: 241.092	Volume: 331.875
Hydrophobic surface: 481.579	Hydrophilic surface: 131.398

Pharmacophoric Properties
Hydrogen bond donors: 1	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.