MMsINC Database Search


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MMsINC code: MMs02762991

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C)c1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C18H20N2O4S/c1-13-7-4-5-10-17(13)19-18(22)12-20(25(3,23)24)16-9-6-8-15(11-16)14(2)21/h4-11H,12H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4437 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -3.76761	SlogP: 2.60232	Reactive groups: 0

Topological Properties
Globularity: 0.144743	Sterimol/B1: 2.39839	Sterimol/B2: 3.54553	Sterimol/B3: 5.37988
Sterimol/B4: 8.93083	Sterimol/L: 15.8838

Surface and Volume Properties
Accessible surface: 594.109	Positive charged surface: 320.074	Negative charged surface: 274.035	Volume: 330.875
Hydrophobic surface: 463.057	Hydrophilic surface: 131.052

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.