MMsINC Database Search


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MMsINC code: MMs01505160

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

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

InChI:

InChI=1/C18H22N2O3S/c1-18(2,3)19-17(21)14-10-12-16(13-11-14)24(22,23)20(4)15-8-6-5-7-9-15/h5-13H,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5923 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.25006	SlogP: 3.04	Reactive groups: 0

Topological Properties
Globularity: 0.0746241	Sterimol/B1: 2.88108	Sterimol/B2: 3.9614	Sterimol/B3: 4.90879
Sterimol/B4: 5.43937	Sterimol/L: 17.037

Surface and Volume Properties
Accessible surface: 593.422	Positive charged surface: 355.979	Negative charged surface: 237.443	Volume: 329
Hydrophobic surface: 469.215	Hydrophilic surface: 124.207

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.