MMsINC Database Search


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MMsINC code: MMs00843412

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NC1CC1)c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O3S/c1-13-2-10-17(11-3-13)24(22,23)19-12-14-4-6-15(7-5-14)18(21)20-16-8-9-16/h2-7,10-11,16,19H,8-9,12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7954 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.16319	SlogP: 2.63212	Reactive groups: 0

Topological Properties
Globularity: 0.0408285	Sterimol/B1: 2.37324	Sterimol/B2: 3.20278	Sterimol/B3: 4.46179
Sterimol/B4: 6.4418	Sterimol/L: 20.0519

Surface and Volume Properties
Accessible surface: 627.183	Positive charged surface: 347.569	Negative charged surface: 279.614	Volume: 323.875
Hydrophobic surface: 455.448	Hydrophilic surface: 171.735

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.