MMsINC Database Search


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MMsINC code: MMs01076743

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccc(OC)cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H22N2O4S/c1-14-4-10-17(11-5-14)25(22,23)20(2)13-18(21)19-12-15-6-8-16(24-3)9-7-15/h4-11H,12-13H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8678 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.76321	SlogP: 2.20692	Reactive groups: 0

Topological Properties
Globularity: 0.0635497	Sterimol/B1: 2.07521	Sterimol/B2: 2.69151	Sterimol/B3: 5.0765
Sterimol/B4: 9.51682	Sterimol/L: 17.6471

Surface and Volume Properties
Accessible surface: 625.725	Positive charged surface: 416.39	Negative charged surface: 209.335	Volume: 339.875
Hydrophobic surface: 518.067	Hydrophilic surface: 107.658

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.