MMsINC Database Search


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MMsINC code: MMs00187654

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1C)C

InChI:

InChI=1/C18H20N2O4S/c1-13-7-4-5-10-17(13)20(25(3,23)24)12-18(22)19-16-9-6-8-15(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)=114.449 kcal/mol

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

Topological Properties
Globularity: 0.0812449	Sterimol/B1: 2.50566	Sterimol/B2: 4.47979	Sterimol/B3: 5.46501
Sterimol/B4: 6.01918	Sterimol/L: 15.2689

Surface and Volume Properties
Accessible surface: 592.74	Positive charged surface: 322.532	Negative charged surface: 270.208	Volume: 330.625
Hydrophobic surface: 462.1	Hydrophilic surface: 130.64

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.